4-Hydroxybenzoic acid 对羟基苯甲酸

CAS 99-96-7 MFCD00002547

化学结构图

99-96-7
SMILES: O=C(O)c1ccc(O)cc1

化学属性

Mol. FormulaC7H6O3
Mol. Weight138.12
Density1.422
Melting Point213-217°C
Flash Point199°(390°F)
TSCAYes
Solubility易溶于乙醇，溶于乙醚和丙酮，微溶于水和氯仿，几乎不溶于二硫化碳。
Stability对光敏感
Boiling Point336.2°C at 760 mmHg

别名和识别编码

Chemical Name4-Hydroxybenzoic acid
CAS Number99-96-7
Synonym 4-Hydroxybenzoic acid {LY} 4-Hydroxybenzoic acid 4-hydroxybenzoate 4-hydroxybenzoic acid 4-hydroxybenzoic acid, calcium salt 4-hydroxybenzoic acid, copper(2+)(1:1) salt 4-hydroxybenzoic acid, dilithium salt 4-hydroxybenzoic acid, dipotassium salt 4-hydroxybenzoic acid, disodium salt 4-hydroxybenzoic acid, monopotassium salt 4-hydroxybenzoic acid, monosodium salt 4-hydroxybenzoic acid, monosodium salt, 11C-labeled p-hydroxybenzoate para-hydroxybenzoic acid sodium p-hydroxybenzoate tetrahydrate {} {LY} 4-Hydroxybenzoic acid {} {} {LY} 4-Hydroxybenzoic acid {} {} {} {LY} 4-Hydroxybenzoic acid {} {} {} {} {LY} 4-Hydroxybenzoic acid {} {} {} {} {} {LY} 4-Hydroxybenzoic acid {} {} {} {} {} {} {LY} 4-Hydroxybenzoic acid {} {} {} {} {} {} {} {LY} 4-Hydroxybenzoic acid {} {} {} {} {} {} {} {} {LY} 4-Hydroxybenzoic acid {} {} {} {} {} {}
EC Number202-804-9
Beilstein Registry Number970950
MDL NumberMFCD00002547
Reaxys-RN970950
PubChem Substance ID135
Merck Number4812
Chemical Name Translation对羟基苯甲酸
Wiswesser Line NotationQVR DQ
LabNetwork Molecule IDLN00194527
InChIInChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)
Canonical SMILESO=C(O)C1=CC=C(O)C=C1
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信息真实价格透明    资金保障    专业采购外包团队在线服务   
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分类

  • {SNA} Alphabetical Listings, Flavors and Fragrances, G-H
  • {SNA} Allium cepa (Onion), Allium sativum (Garlic), Armoracia rusticana (Horseradish), Aspalathus linearis (Rooibos tea),
  • {SNA} Alphabetical Listings, Certified Food Grade Products, Flavors and Fragrances, G-H, H-J
  • {SNA} Alphabetical Listings,
  • {SNA} Allium cepa (Onion), Allium sativum (Garlic),

产品应用

  • 有机合成。防腐剂。杀菌剂。

相关文献及参考

  • Merck: 14,4812
  • Merck: 14,4812 Beilstein:10,149
  • Short: II/27B
  • Short: III/35D2
  • Walter, M., et al.: Eur. J. Biochem., 1996, 239, 281 (1996),
  • [1]. Cho JY, Antimicrobial activity of 4-hydroxybenzoic acid and trans 4-hydroxycinnamic acid isolated and identified from rice hull. Biosci Biotechnol Biochem. 1998 Nov;62(11):2273-6.

安全信息

Signal word Danger Warning
GHS Symbol
WGK Germany1
Safety Statements
  • 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；
  • S36/37/39 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 Wear suitable gloves 戴适当手套；
  • S37/39 Wear suitable gloves and eye/face protection 穿戴适当的手套和眼睛/面保护；
  • S60 This material and its container must be disposed of as hazardous waste 该物质及其容器必须作为危险废物处置；
Risk Statements
  • R36 Irritating to eyes 刺激眼睛
  • R36/37/38 Irritating to eyes, respiratory system and skin 对眼睛、呼吸系统和皮肤有刺激性
Precautionary statements
  • 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
  • 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。
  • P302+P352
  • P304+P340
  • P305+P351+P338
  • P305+P351+P338+P310
  • P305+P351+P338+P337+P313
  • P305+P354+P338
  • P317
  • P319
  • P321 Specific treatment (see … on this label). 具体治疗（见本标签上的）。
  • P332+P313
  • P332+P317
  • P337+P317
  • 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.....
Hazard statements
  • H315 Causes skin irritation 会刺激皮肤
  • H316 Causes mild skin irritation 会轻微的刺激皮肤
  • 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
RTECSDH1925000
Personal Protective Equipment dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes Xi
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 {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} Store at room te 
TYPE OF TEST            : LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE       : Intraperitoneal
SPECIES OBSERVED        : Rodent - rat
DOSE/DURATION           : 340 mg/kg
TOXIC EFFECTS :
   Behavioral - muscle weakness
REFERENCE :
   GISAAA Gigiena i Sanitariya.  For English translation, see HYSAAV.  (V/O
   Mezhdunarodnaya Kniga, 113095 Moscow, USSR)  V.1-    1936-
   Volume(issue)/page/year: 51(1),85,1986

TYPE OF TEST            : LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE       : Intraperitoneal
SPECIES OBSERVED        : Rodent - mouse
DOSE/DURATION           : 210 mg/kg
TOXIC EFFECTS :
   Peripheral Nerve and Sensation - flaccid paralysis without anesthesia
   (usually neuromuscular blockage)
   Behavioral - somnolence (general depressed activity)
   Behavioral - ataxia
REFERENCE :
   JAPMA8 Journal of the American Pharmaceutical Association, Scientific
   Edition.  (Washington, DC) V.29-49, 1940-60.  For publisher information, see

TYPE OF TEST            : LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE       : Subcutaneous
SPECIES OBSERVED        : Rodent - mouse
DOSE/DURATION           : 1050 mg/kg
TOXIC EFFECTS :
   Details of toxic effects not reported other than lethal dose value
REFERENCE :
   AIPTAK Archives Internationales de Pharmacodynamie et de Therapie. (Heymans
   Institute of Pharmacology, De Pintelaan 185, B-9000 Ghent, Belgium)  V.4-   
   1898-  Volume(issue)/page/year: 128,135,1960

TYPE OF TEST            : LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE       : Oral
SPECIES OBSERVED        : Rodent - mouse
DOSE/DURATION           : 2200 mg/kg
TOXIC EFFECTS :
   Details of toxic effects not reported other than lethal dose value
REFERENCE :
   DRSTAT Drug Standards.  (Washington, DC)  V.19-28, 1951-60.  For publisher
   information, see JPMSAE.  Volume(issue)/page/year: 20,89,1952

TYPE OF TEST            : LD5

其他信息

  • 用途二:主要用于有机合成、染料、香料等工业，也用于制备高效防腐剂
  • FEMA:3986
  • 易溶于乙醇，溶于乙醚和丙酮，微溶于水和氯仿，几乎不溶于二硫化碳。半数致死量(小鼠，经口)2200mg/kg。有刺激性。
  • Sigma Aldrich:99-96-7(sigmaaldrich)
  • 半数致死量(小鼠，经口)2200mg/kg。有刺激性。
  • 海关编码:29182930
  • 下游产品:3,5-二溴-4-羟基苯腈 --> 4-羟基苯甲腈 --> 尼泊金乙酯 --> 对甲氧基苯甲酸 --> 杀螟腈 --> 2-溴苯腈 --> 尼泊金甲酯 --> 尼泊金丙酯 --> 尼泊金异丁酯 --> 尼泊金异丙酯 --> 尼泊金丁酯 --> 尼泊金庚酯 --> 4-丁氧基苯甲酸
  • 方法一:对羟基苯甲酸的生产方法有多种，苯酚钾羧化法较适于工业化生产，该法又分酚钾固相羧化法、酚钾溶媒羧化法、酚钾与二氧化碳的连续气液相法。将40%左右的氢氧化钾溶液与苯酚加入反应锅中混合，于100℃搅拌0.5h，至酚钾液的游离碱为0.3-1.2%。加热，进行常压脱水，至内温为140℃时改为减压脱水，在10.6kPa压力下蒸水约0.5-1h，直至内温达170℃以上。加入溶剂苯酚共沸脱水，至200℃（2.67kPa）结束脱水，得酚钾与酚的复合盐。将制备的上述复合盐继续加热至220-230℃，通入净化无水的二氧化碳，压力维持在0.5MPa，反应2.5h，降温至200℃补加苯酚，保温搅拌30min，然后减压回收苯酚至尽。再通入二氧化碳进行第二次羧化，约需2h。羧化结束后，回收苯酚，冷却至180℃以下，加水溶解，即得羧化液（对羟基苯甲酸二钾盐）。将硫酸逐渐加入羧化液中，于70℃以下中和至pH为6.7。冷却过滤除去硫酸钾，所得粗品滤饼用水重结晶、活性炭脱色，即得含量99%以上的对羟基苯甲酸。对羟基苯甲酸二钾盐也可由水杨酸二钾盐转位得到。因此工业上也可由水杨酸经成盐、转位、中和得到对羟基苯甲酸，但成本较高。另外，生产糖精时的副产物对甲苯磺酰氯，经氨化、氧化、酸析、碱熔、再酸析也可获得该品。该法收率较低，成本较高，而且糖精副产物中往往夹带有毒的杂质邻磺酰胺基甲苯。
  • 用途三:对羟基苯甲酸是用途广泛的有机合成原料，特别是其酯类，包括对羟基苯甲酸甲酯（尼泊金甲）、乙酯（尼泊金乙）、丙酯、丁酯、异丙酯、异丁酯，可做食品添加剂，用于酱油、醋、清凉饮料（汽水除外）、果品调味剂、水果及蔬菜、腌制品等，还广泛用于食品、化妆品、医药的防腐、防霉剂和杀菌剂等方面。对羟基苯甲酸也用作染料、农药的中间体。在农药中用于合成有机磷杀虫剂GYAP、CYP；在染料工业中用于合成热敏染料的显色剂；还可用于彩色胶片及合成油溶性成色剂“538”及尼龙12中用作增塑剂的生产原料。另外，还用于液晶聚合物和塑料。
  • MOL 文件:99-96-7.mol
  • TCI Shanghai:4-羟基苯甲酸 4-Hydroxybenzoic Acid,>;98.0%(LC)(T)(99-96-7)
  • 用途一:用于染料、有机及防霉剂的合成
  • 用途四:有机合成。防腐剂。杀菌剂。
  • 图谱信息:对羟基苯甲酸(99-96-7)红外图谱(IR2) 对羟基苯甲酸(99-96-7)核磁图( 1 HNMR) 对羟基苯甲酸(99-96-7)质谱(MS) 对羟基苯甲酸(99-96-7)核磁图( 13 CNMR) 对羟基苯甲酸(99-96-7)红外图谱(IR1) 对
  • 上游原料:氢氧化钾 --> 苯酚 --> 4-甲苯磺酰氯 --> 氢氧化钾溶液 --> 硫酸钾 --> 糖精 --> 二钾盐 --> 苯酚钾
  • 对羟基苯甲酸价格(试剂级):更新日期 产品编号 产品名称 包装 价格 2011/08/23 30100126 对羟基苯甲酸 100g 27.7元 2011/04/16 H0207 4-羟基苯甲酸 4-Hydroxybenzoic Acid 500G 386元 2011/04/16 H0207 4-羟
  • Alfa Aesar:4-羟基苯甲酸,99% 4-Hydroxybenzoic acid, 99%(99-96-7)
  • Acros Organics:对羟基苯甲酸

系列性分类

  1. Application Areas 应用领域分类
  2. Flavors and Fragrances 香精香料
  3. Alphabetical Listings - Flavors and Fragrances
  4. G-H - 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. Allium sativum (Garlic) - Phytochemicals by Plant (Food/Spice/Herb)
  1. Life Science 生命科学
  2. Nutrition Research 营养研究
  3. Phytochemicals by Plant (Food/Spice/Herb) - Nutrition Research
  4. Armoracia rusticana (Horseradish) - Phytochemicals by Plant (Food/Spice/Herb)
  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. 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. 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. Chromatography - Analytical Standards
  4. Pharmaceutical Standards - Chromatography
  5. Pharmaceutical Impurities - Pharmaceutical Standards
  6. Salicylic Acid Impurities - Pharmaceutical Impurities
  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. Carbonyl Compounds 羰基化合物
  5. Carboxylic Acids
  6. C6
  1. Materials Science 材料科学
  2. Building Blocks for Liquid Crystals
  1. Medical Research Areas
  2. Metabolism
  3. Endogenous Metabolite  (内源性代谢物)

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