Benzoic acid 苯甲酸

CAS 65-85-0 MFCD00002398

化学结构图

65-85-0
SMILES: O=C(O)c1ccccc1

化学属性

Mol. FormulaC7H6O2
Mol. Weight122.12
Boiling Point2479°C at 760 mmHg
Melting Point121-125 °C
Density1.08
Flash Point121°C
TSCAYes
Autoignition Point1061 °F
Vapor Density4.21 (vs air)
Vapor Pressure10 mmHg ( 132 °C)
Solubility略溶于水. 0.34 G/100 ML
Refractive index1.504
Stability对湿度敏感

别名和识别编码

Chemical NameBenzoic acid
CAS Number65-85-0
EC Number200-618-2
Beilstein Registry Number636131
MDL NumberMFCD00002398
PubChem Substance ID243
Synonym Benzoic acid {LY} Benzoic acid {} {LY} Benzoic acid {} {} {LY} Benzoic acid {} {} {} {LY} Benzoic acid {} {} {} {} {LY} Benzoic acid {} {} {} {} {} {LY} Benzoic acid {} {} {} {} {} {} {LY} Benzoic acid {} {} {} {} {} {} {} {LY} Benzoic acid {} {} {} {} {} {} {} {} {LY} Benzoic acid {} {} {} {} {} {} {} {} {} {LY} Benzoic acid {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} Benzoic acid {} {} {} {} {} {} {} {} {} {} {} {LY} Benzoic acid {} {} {} {} {} {} {} {} {} {} {} {} {LY} Benzoic acid {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} Benzoic acid {} {} {} {} {} {} {} {} {} {} {} {} {} {} { {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} Benzoic acid {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} { {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} Benzoic acid {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} Benzoic acid {} {} {} {} {} {} {} {} {} {} {} {}
Reaxys-RN636131
Merck Number1091
Chemical Name Translation苯甲酸
Wiswesser Line NotationQVR
LabNetwork Molecule IDLN00195619
InChIInChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)
Canonical SMILESO=C(O)C1=CC=CC=C1
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分类

  • {SNA} Acids & Bases, Aspalathus linearis (Rooibos tea), Benzoic Acid and Benzoic Acid Solutions, Building Blocks, C7, Carbonyl Compounds, Carboxylic Acids, Cell Biology, Chemical Synthesis, Citrus aurantium (Seville orange), Ephedra sinica, Essential Chemicals,
  • {SNA} Acids,

产品应用

  • 碱定量标准。碘定量标准。热值标准。检定铝、硼、铈、铜、铁、铅、锰、汞、镍、硝酸盐、亚硝酸盐、银、钛、钨和钒。测定铝、铜、铁、钛和铀。有机微量分析测定碳、氢、氧和相对分子质量的标准。有机分析中还用于苯甲酰化。用作防腐剂。

相关文献及参考

  • Merck: 14,1091
  • Merck: 14,1091 Beilstein: 9,92
  • Short: II/2
  • Short: II/27B
  • [1]. Nair B, et al. Final report on the safety assessment of Benzyl Alcohol, Benzoic Acid, and Sodium Benzoate. Int J Toxicol. 2001;20 Suppl 3:23-50.

安全信息

GHS Symbol
WGK Germany1
Hazard statements
  • H302 Harmful if swallowed 吞食有害
  • H315 Causes skin irritation 会刺激皮肤
  • H318 Causes serious eye damage 严重伤害眼睛
  • H319 Causes serious eye irritation 严重刺激眼睛
  • H335 May cause respiratory irritation 可能导致呼吸道刺激
  • H372 Causes damage to organs through prolonged or repeated exposure 长期或频繁接触会损伤器官
RTECSDG0875000
Precautionary statements
  • P201 Obtain special instructions before use. 使用前获取专门指示。
  • P202 Do not handle until all safety precautions have been read and understood. 已阅读并理解所有的安全预防措施之前，切勿操作。
  • P203
  • P260 Do not breathe dust/fume/gas/mist/vapours/spray. 不要吸入粉尘/烟/气体/烟雾/蒸汽/喷雾。
  • P261 Avoid breathing dust/fume/gas/mist/vapours/spray. 避免吸入粉尘/烟/气体/烟雾/蒸汽/喷雾。
  • P264 Wash hands thoroughly after handling. 处理后要彻底洗净双手。
  • P264+P265
  • P270 Do not eat, drink or smoke when using this product. 使用本产品时不要吃东西，喝水或吸烟。
  • P271 Use only outdoors or in a well-ventilated area.? 只能在室外或通风良好的地方使用。
  • P273 Avoid release to the environment. 避免释放到环境中。
  • P280 Wear protective gloves/protective clothing/eye protection/face protection. 戴防护手套/防护服/眼睛的保护物/面部保护物。
  • P281 Use personal protective equipment as required. 使用所需的个人防护装备。
  • P301+P312
  • P301+P312+P330
  • P301+P317
  • P302+P350
  • P302+P352
  • P302+P352+P332+P313+P362+P364
  • P304+P340
  • P305+P351+P338
  • P305+P351+P338+P310
  • P305+P354+P338
  • P308+P313
  • P310 Immediately call a POISON CENTER or doctor/physician. 立即呼救解毒中心或医生/医师。
  • P312 Call a POISON CENTER or doctor/physician if you feel unwell. 如果你感觉不适，呼叫解毒中心或医生/医师。
  • P314 Get medical advice/attention if you feel unwell. 获取医疗咨询/就医，如果你觉得不舒服
  • P317
  • P318
  • P319
  • P321 Specific treatment (see … on this label). 具体治疗（见本标签上的）。
  • P330 Rinse mouth. 漱口
  • P332+P313
  • P332+P317
  • P337+P313
  • P337+P317
  • P362 Take off contaminated clothing and wash before reuse. 脱掉污染的衣服，清洗后方可重新使用
  • P362+P364
  • P403+P233
  • P405 Store locked up. 上锁保管。
  • P501 Dispose of contents/container to..… 处理内容物/容器.....
Signal word Danger
Hazard Codes T,Xi Xn Xi Xn,T
Safety Statements
  • S22 Do not breathe dust 不要吸入粉尘；
  • S23 Do not breathe gas/fumes/vapour/spray (appropriate wording to be specified by the manufacturer) 不要吸入气体/烟雾/蒸汽/喷雾；
  • S24 Avoid contact with skin 避免皮肤接触；
  • S24/25 Avoid contact with skin and eyes 避免皮肤和眼睛接触；
  • S26 In case of contact with eyes, rinse immediately with plenty of water and seek medical advice 眼睛接触后，立即用大量水冲洗并征求医生意见；
  • S36 Wear suitable protective clothing 穿戴适当的防护服；
  • S36/37 Wear suitable protective clothing and gloves 穿戴适当的防护服和手套；
  • S36/37/39 Wear suitable protective clothing, gloves and eye/face protection 穿戴适当的防护服、手套和眼睛/面保护；
  • S37/39 Wear suitable gloves and eye/face protection 穿戴适当的手套和眼睛/面保护；
  • S39 Wear eye/face protection 戴眼睛/面孔保护装置；
  • S45 In case of accident or if you feel unwell seek medical advice immediately (show the label where possible) 发生事故时或感觉不适时，立即求医（可能时出示标签）；
  • S53 Avoid exposure - obtain special instructions before use 避免接触，使用前获得特别指示说明；
  • S63
Risk Statements
  • R22 Harmful if swallowed 吞咽有害
  • R23/24/25 Toxic by inhalation, in contact with skin and if swallowed 吸入，皮肤接触及吞食都有毒
  • R36 Irritating to eyes 刺激眼睛
  • R36/37 Irritating to eyes and respiratory system 对眼睛和呼吸系统有刺激性
  • R36/37/38 Irritating to eyes, respiratory system and skin 对眼睛、呼吸系统和皮肤有刺激性
  • R37 Irritating to respiratory system 刺激呼吸道
  • R38 Irritating to skin 刺激皮肤
  • R40 Limited evidence of a carcinogenic effect 有限证据表明其致癌作用
  • R41 Risk of serious damage to eyes 有严重损伤眼睛的危险
  • R42/43
  • R43 May cause sensitisation by skin contact 皮肤接触会产生过敏反应
  • R45 May cause cancer 可能致癌
  • R48/23
  • R63 Possible risk of harm to the unborn child 可能危害未出生婴儿
Personal Protective Equipment dust mask type N95 (US), Eyeshields, Faceshields, Gloves
UN Number UN 3077 9/PG 3 9094
Storage condition Store at room temperature {LY} Store at room temperature {} {LY} Store at room temperature {} {} {LY} Store at room temperature {} {} {} {LY} Store at room temperature {} {} {} {} {LY} Store at room temperature {} {} {} {} {} {LY} Store at room temperature {} {} {} {} {} {} { {} {} {} {} {} {} {LY} Store at room temperature {} {} {} {} {} {} {} {LY} Store at room temperature {} {} {} {} {} {} {} {} {LY} Store at room temperature {} {} {} {} {} {} {} {} {} {LY} Store at room temperature {} {} {} {} {} {} {} {} {} {} {LY} Store at room temperature {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} Store at room temperature {} {} {} {} {} {} {} {} {} {} {} {} {LY} Store at room temperature {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} Store at room temperature {} {} {} {} {} {} {} {} {} {} {} {} {} {} { {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} Store at room temperature {} {} {} {} {} {} {} {} {} {} { 
TYPE OF TEST            : LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE       : Intraperitoneal
SPECIES OBSERVED        : Rodent - mouse
DOSE/DURATION           : 1460 mg/kg
TOXIC EFFECTS :
   Details of toxic effects not reported other than lethal dose value
REFERENCE :
   CRSBAW Comptes Rendus des Seances de la Societe de Biologie et de Ses
   Filiales.  (SPPIF, B.P.22, F-41353 Vineuil, France)  V.1-    1849-
   Volume(issue)/page/year: 160,1097,1966

TYPE OF TEST            : LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE       : Intravenous
SPECIES OBSERVED        : Rodent - rat
DOSE/DURATION           : 1700 mg/kg
TOXIC EFFECTS :
   Details of toxic effects not reported other than lethal dose value
REFERENCE :
   APYPAY Acta Physiologica Polonica.  (Karger-Libri, POB CH-4009, Warszawa,
   Switzerland) V.1-41, 1950-90.  Volume(issue)/page/year: 12,173,1961

TYPE OF TEST            : LC50 - Lethal concentration, 50 percent kill
ROUTE OF EXPOSURE       : Inhalation
SPECIES OBSERVED        : Rodent - rat

TYPE OF TEST            : LDLo - Lowest published lethal dose
ROUTE OF EXPOSURE       : Oral
SPECIES OBSERVED        : Human - man
DOSE/DURATION           : 500 mg/kg
TOXIC EFFECTS :
   Details of toxic effects not reported other than lethal dose value
REFERENCE :
   FCTXAV Food and Cosmetics Toxicology.  (London, UK)  V.1-19, 1963-81.  For
   publisher information, see FCTOD7.  Volume(issue)/page/year: 17,715,1979

TYPE OF TEST            : LDLo - Lowest published lethal dose
ROUTE OF EXPOSURE       : Oral
SPECIES OBSERVED        : Rodent - guinea pig
DOSE/DURATION           : 2 gm/kg
TOXIC EFFECTS :
   Details of toxic effects not reported other than lethal dose value
REFERENCE :
   MMWOAU Muenchener Medicinische Wochenschrift.  (Munich, Fed. Rep. Ger.)
   V.33-115, 1886-1973.  Volume(issue)/page/year: 77,13,1930

TYPE OF TEST

{hazard_

TYPE OF TEST            : Mutation in microorganisms
TEST SYSTEM             : Bacteria - Escherichia coli
DOSE/DURATION           : 10 mmol/L
REFERENCE :
   ZBPIA9 Zentralblatt fuer Bakteriologie, Parasitenkunde,
   Infektionskrankheiten und Hygiene, Abteilung II. Naturwissenschaftliche:
   Allgemeine, Landwirtschaftliche und Technische Mikrobiologie. (Jena, Ger.
   Dem. Rep.)  V.107-132, 1952-77.  Volume(issue)/page/year: 112,226,1959

TYPE OF TEST            : DNA inhibition
TEST SYSTEM             : Human Lymphocyte
DOSE/DURATION           : 5 mmol/L
REFERENCE :
   PNASA6 Proceedings of the National Academy of Sciences of the United States
   of America.  (National Academy of Sciences, Printing & Pub. Office, 2101
   Constitution Ave., Washington, DC 20418) V.1-    1915-
   Volume(issue)/page/year: 79,1171,1982

其他信息

  • 标准值 不确定度 单位
  • 参考质量标准:GB
  • 用途八:苯甲酸和它的钠盐是食品的重要防腐剂。在酸性条件下，对酵母和霉菌的抑制作用，pH值为3时抗菌力量强，而pH为6时对很多霉菌效果很差，故其抑菌最适pH值为2.5-4.0。苯甲酸主要用于生产苯甲酸钠食品防腐剂，染料
  • 具有苯或甲醛的气味，易燃。质轻。无气味或微有类似安息香或苯甲醛的气味。在100℃时迅速升华，能随水蒸气同时挥发。易溶于醇、氯仿、醚和丙酮，能溶于苯、二硫化碳、松节油及油类，微溶于水和石油醚
  • 方法四:最初由安息香胶干
  • 储运特性:通风低温干燥; 与氧化剂分开存放
  • 外观性质:鳞片状或针状结晶, 具有苯或甲醛的臭味。
  • 图谱信息:苯甲酸(65-85-0)Raman光谱 苯甲酸(65-85-0)核磁图( 1 HNMR) 苯甲酸(65-85-0)红外图谱(IR2) 苯甲酸(65-85-0)红外图谱(IR3) 苯甲酸(65-85-0)质谱(MS) 苯甲酸(65-85-0)核磁图( 13 CNMR) 苯甲酸(65-85-0)红外图谱(IR1)
  • 刺激数据:皮肤-兔
  • 具有苯或甲醛的气味
  • 下游产品:过氧化二苯甲酰 --> 丙烯酸甲酯 --> 苯甲酰氯 --> 苯甲酸钠 --> 酚醛树脂漆类 --> 荧光胺 --> 氨基树脂漆类 --> 间羟基苯甲酸 --> 4-叔丁基苯酚 --> 苯甲酸苄酯 --> 绒毛膜促性激素 --> 苯甲酸甲酯 --> 直接黄 12 --> 奈福泮 --> 灭萎灵 --> (S)-(-)-N-苄基-alpha-甲基苄胺 --> 2-碘酰基苯甲酸 --> 2,5-二苯基-1,3,4-恶二唑 --> 间硝基苯甲酸 --> 间羧基苯磺酰胺 --> 依西美坦 --> 3,5-二羟基苯甲酸 --> 苯甲酸钾 --> 直接黑168 --> 苯甲酸铵 --> 3,5-二氨基苯甲酸 --> 苯甲酸十二醇酯 --> 苯甲酸异戊酯 --> 3,4-二羟基苯甲酸乙酯
  • 用途六:苯甲酸是重要的酸型食品防腐剂。在酸性条件下，对霉菌、酵母和细菌均有抑制作用，但对产酸菌作用较弱。抑菌的最适pH值为2.5～4.0，一般以低于pH值4.5～5.0为宜。在食品工业用塑料桶装浓缩果蔬汁，最大使用量不得超过2.0g/kg；在果酱(不包括罐头)、果汁(味)型饮料、酱油、食醋中最大使用量1.0g/kg；在软糖、葡萄酒、果酒中最大使用量0.8g/kg；在低盐酱菜、酱类、蜜饯，最大使用量0.5g/kg；在碳酸饮料中最大使用量0.2g/kg。由于苯甲酸微溶于水，使用时可用少量乙醇使其溶解。
  • F:21
  • 上游原料:甲苯 --> 氯 --> 甲酸 --> 苯酐 --> 氧化锌 --> 苄醇 --> 萘 --> 氧化铅 --> 三氯化苄 --> 环烷酸钴 --> 邻苯二甲酸 --
  • 制备:工业制法 目前工业上苯甲酸主要是通过甲苯的液相空气氧化制取的。过程是以环烷酸钴为催化剂，在反应温度为140－160℃和操作压力0.2－0.3MPa下反应生成苯甲酸。反应后蒸去甲苯，并减压蒸馏、重结晶，即得产品。该工艺利用廉价原料，收率高，因此是工业上主要使用的方法。 实验室制法 主反应： 1.甲苯+高锰酸钾+水——苯甲酸钾+氢氧化钾+二氧化锰+水（前面的水是提供反应环境） 2.苯甲酸钾+浓盐酸——苯甲酸 药品与用量： 甲苯1.5g(1.7ml,0.016mol)、高锰酸钾5g(0.032mol)、十六烷基三甲基溴化铵0.1g 实验操作： 用100ml的圆底烧瓶。安装回流装置。向反应瓶中分别加入5g高锰酸钾，0.1g十六烷基三甲基溴化铵，1.7ml甲苯及50ml水，搅拌加热沸腾（剧烈搅拌，猛烈沸腾），保持反应物溶液平稳沸腾。 当大量棕色沉淀生成，高锰酸钾的紫色变浅或消失，甲苯层消失时，反应基本结束。过滤出二氧化锰沉淀，滤液用浓盐酸酸化，析出苯甲酸的沉淀，抽滤得粗产品。 粗产品用水重结晶。在沸水浴上干燥，称量，测其熔点。
  • TCI Shanghai:苯甲酸(区域精制法精制,熔段数:20) Benzoic A
  • 毒性分级:中毒
  • 用途八:苯甲酸和它的钠盐是食品的重要防

系列性分类

  1. Application Areas 应用领域分类
  2. Drug Discovery 新药研发
  3. Pharmacopoeia 药典
  4. Pharmacopoeia A-Z - Pharmacopoeia
  1. Application Areas 应用领域分类
  2. Drug Discovery 新药研发
  3. Pharmacopoeia 药典
  4. Pharmacopoeial Organics - Pharmacopoeia
  1. Research Essentials 基础科研
  2. Essential Chemicals - Research Essentials
  3. Acids & Bases - Essential Chemicals
  4. Benzoic Acid and Benzoic Acid Solutions - Acids & Bases
  1. Application Areas 应用领域分类
  2. Flavors and Fragrances 香精香料
  3. Kosher Certified Products - Flavors and Fragrances
  4. A-D - Kosher Certified Products
  1. Application Areas 应用领域分类
  2. Flavors and Fragrances 香精香料
  3. Alphabetical Listings - Flavors and Fragrances
  4. A-B - Alphabetical Listings
  1. Life Science 生命科学
  2. Nutrition Research 营养研究
  3. Phytochemicals by Plant (Food/Spice/Herb) - Nutrition Research
  4. Piper methysticum (Kava) - Phytochemicals by Plant (Food/Spice/Herb)
  1. Analytical & Chromatography 分析化学与色谱
  2. Stable Isotopes 稳定同位素
  3. Alphabetical Listings for Stable Isotope Labeled Products
  4. B - Alphabetical Listings
  1. Analytical & Chromatography 分析化学与色谱
  2. Analytical Reagents
  3. Analytical Reagents for General Use - Analytical Reagents
  4. Puriss p.a. ACS - Analytical Reagents for General Use
  1. Research Essentials 基础科研
  2. Essential Chemicals - Research Essentials
  3. Inorganic Salts, Solutions and Reagents - Essential Chemicals
  4. Reagent Plus - Inorganic Salts, Solutions and Reagents
  1. Chemical Synthesis 化学合成
  2. Building Blocks 合成砌块
  3. Organic Building Blocks 有机砌块
  4. Carbonyl Compounds 羰基化合物
  5. Carboxylic Acids - Carbonyl Compounds
  6. C7 - Carboxylic Acids
  1. Analytical & Chromatography 分析化学与色谱
  2. Analytical Standards
  3. Alphabetic - Analytical Standards
  4. B - Alphabetic
  5. BA - BH - B
  1. Analytical & Chromatography 分析化学与色谱
  2. Analytical Standards
  3. Chromatography - Analytical Standards
  4. Food & Beverage Standards - Chromatography
  5. E numbers (Food Additives) - Food & Beverage Standards
  6. E200–E299 (preservatives) - E numbers (Food Additives)
  1. Analytical & Chromatography 分析化学与色谱
  2. Analytical Standards
  3. Alphabetic - Analytical Standards
  4. M - Alphabetic
  5. MEA - MES - M
  1. Analytical & Chromatography 分析化学与色谱
  2. Analytical Standards
  3. Chromatography - Analytical Standards
  4. Pharmaceutical Standards - Chromatography
  5. Pharmaceutical Secondary Standards - Pharmaceutical Standards
  1. Analytical & Chromatography 分析化学与色谱
  2. Analytical Standards
  3. Alphabetic - Analytical Standards
  4. M - Alphabetic
  5. METI - MZ - M
  1. Analytical & Chromatography 分析化学与色谱
  2. Analytical Standards
  3. Chromatography - Analytical Standards
  4. Food & Beverage Standards - Chromatography
  5. Nutraceuticals - Food & Beverage Standards
  6. Flavors and Fragrances - Nutraceuticals
  7. A-F - Flavors and Fragrances
  1. Chemical Synthesis 化学合成
  2. Building Blocks 合成砌块
  3. Organic Building Blocks 有机砌块
  4. Carbonyl Compounds 羰基化合物
  5. Aromatic acids
  1. Chemical Synthesis 化学合成
  2. Building Blocks 合成砌块
  3. Organic Building Blocks 有机砌块
  4. Oxygen Compounds 氧化合物
  5. Aromatic alcohols 芳香醇
  1. Chemical Synthesis 化学合成
  2. Synthetic Reagents 合成试剂
  3. Supported Synthesis
  1. Analytical & Chromatography 分析化学与色谱
  2. Routine Reagents
  1. Chemical Synthesis 化学合成
  2. Building Blocks 合成砌块
  3. Organic Building Blocks 有机砌块
  4. Carbonyl Compounds 羰基化合物
  5. Carboxylic Acids
  6. C13 to C42+
  1. Chemical Synthesis 化学合成
  2. Building Blocks 合成砌块
  3. Organic Building Blocks 有机砌块
  4. Carbonyl Compounds 羰基化合物
  5. Carboxylic Acids
  6. C6
  1. Chemical Synthesis 化学合成
  2. Building Blocks 合成砌块
  3. Organic Building Blocks 有机砌块
  4. Carbonyl Compounds 羰基化合物
  5. Ketones 酮
  6. C11 to C12
  1. Chemical Synthesis 化学合成
  2. Synthetic Reagents 合成试剂
  3. Catalysts for Organic Synthesis 有机合成催化剂
  4. Iridium
  1. Analytical & Chromatography 分析化学与色谱
  2. Adsorbents, Filter Aids and Drying Agents
  3. Other Drying Agents
  1. Analytical & Chromatography 分析化学与色谱
  2. Titration
  3. pH Buffers for Titration
  4. Buffer Tablets & Powders
  1. Medical Research Areas
  2. Metabolism
  3. Endogenous Metabolite  (内源性代谢物)

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