3-Nitrobenzaldehyde 间硝基苯甲醛

CAS 99-61-6 MFCD00007249

化学结构图

99-61-6
SMILES: O=Cc1cccc([N+](=O)[O-])c1

化学属性

Mol. FormulaC7H5NO3
Mol. Weight151.12
Density1.422
Melting Point55-58°C
TSCAYes
Boiling Point285-290 °C at 760 mmHg
Stability对空气敏感
Flash Point164°C/23mm
Solubility不溶于水，溶于乙醇、乙醚、氯仿等多数有机溶剂。

别名和识别编码

Chemical Name3-Nitrobenzaldehyde
MDL NumberMFCD00007249
CAS Number99-61-6
EC Number202-772-6
Beilstein Registry Number7,250
Synonym 3-Nitrobenzaldehyde {LY} 3-Nitrobenzaldehyde {} {LY} 3-Nitrobenzaldehyde {} {} {LY} 3-Nitrobenzaldehyde {} {} {} {LY} 3-Nitrobenzaldehyde {} {} {} {} {LY} 3-Nitrobenzaldehyde {} {} {} {} {} {LY} 3-Nitrobenzaldehyde {} {} {} {} {} {} {LY} 3-Nitrobenzaldehyde {} {} {} {} {} {} {} {LY} 3-Nitrobenzaldehyde {} {} {} {} {} {} {} {} {LY} 3-Nitrobenzaldehyde {} {} {} {} {} {} {} {} {} {LY} 3-Nitrobenzaldehyde {} {} {} {} {} {} {} {} {} {} {LY} 3-Nitrobenzaldehyde {} {} {} {} {} {} {} {} {} {} {} { {} {} {} {} {} {} {} {} {} {} {} {LY} 3-Nitrobenzaldehyde {} {} {} {} {} {} {} {} {} {} {} {} {LY} 3-Nitrobenzaldehyde {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} 3-Nitrobenzaldehyde {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} { {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} 3-Nitrobenzaldehyde {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} 3-Nitrobenzaldehyde {} {} {} {} {} {} {} {} {} {} {}
PubChem Substance ID7449
Merck Number14,6587
Reaxys-RN386795
Chemical Name Translation间硝基苯甲醛
Wiswesser Line NotationWNR CVH
LabNetwork Molecule IDLN00196787
InChIInChI=1S/C7H5NO3/c9-5-6-2-1-3-7(4-6)8(10)11/h1-5H
Canonical SMILESO=CC1=CC=CC([N+]([O-])=O)=C1
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分类

  • {uni_hamburg} no charge; carbocycle; aromatic; 6RingOnly; 6ring; aldehyde; 1fragment
  • {SNA} Aldehydes, Building Blocks, C7, Carbonyl Compounds, Chemical Synthesis, Organic Building Blocks

产品应用

  • 酚类微量分析。有机合成中间体。

相关文献及参考

  • Short: II/27B
  • Beilstein:7,250
  • Short: III/20a

安全信息

Signal word
GHS Symbol
WGK Germany3
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；
  • S24/25 Avoid contact with skin and eyes 避免皮肤和眼睛接触；
Risk Statements
  • 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
  • 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。
  • 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
  • P264 Wash hands thoroughly after handling. 处理后要彻底洗净双手。
  • P501 Dispose of contents/container to..… 处理内容物/容器.....
  • P261 Avoid breathing dust/fume/gas/mist/vapours/spray. 避免吸入粉尘/烟/气体/烟雾/蒸汽/喷雾。
  • P305+P351+P338
  • P273 Avoid release to the environment. 避免释放到环境中。
  • P305+P351+P338+P337+P313
Hazard statements
  • H315 Causes skin irritation 会刺激皮肤
  • 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
Personal Protective Equipment dust mask type N95 (US), Eyeshields, Gloves
RTECSCU7250000
Storage condition RT, stored under nitrogen {LY} RT, stored under nitrogen {} {LY} RT, stored under nitrogen {} {} {LY} RT, stored under nitrogen {} {} {} {LY} RT, stored under nitrogen {} {} {} {} {LY} RT, stored under nitrogen {} {} {} {} {} {LY} RT, stored under nitrogen {} {} {} {} {} {} {LY} RT, stored under nitrogen {} {} {} {} {} {} {} {LY} RT, stored under nitrogen {} {} {} {} {} {} {} {} {LY} RT, stored under nitrogen {} {} {} {} {} {} {} {} {} {LY} RT, stored under nitrogen {} {} {} {} {} {} {} {} {} {} {LY} RT, stored under nitrogen {} {} {} {} {} {} {} {} {} {} {} {LY} RT, stored under nitrogen {} {} {} {} {} {} {} {} {} {} {} {} {LY} RT, stored under nitrogen {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} RT, stored under nitrogen {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} RT, stored under nitrogen {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} RT, stored under nitrogen {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} { {} {} {} {} {} {} {} {} {} {} {} {} {} {} {
Hazard Codes Xi 
TYPE OF TEST            : LD - Lethal dose
ROUTE OF EXPOSURE       : Intraperitoneal
SPECIES OBSERVED        : Rodent - mouse
DOSE/DURATION           : >500 mg/kg
TOXIC EFFECTS :
   Details of toxic effects not reported other than lethal dose value
REFERENCE :
   CBCCT* "Summary Tables of Biological Tests," National Research Council
   Chemical-Biological Coordination Center.  (National Academy of Science
   Library, 2101 Constitution Ave., NW, Washington, DC 20418)
   Volume(issue)/page/year: 6,144,1954

TYPE OF TEST            : LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE       : Intravenous
SPECIES OBSERVED        : Rodent - mouse
DOSE/DURATION           : 180 mg/kg
TOXIC EFFECTS :
   Details of toxic effects not reported other than lethal dose value
REFERENCE :
   CSLNX* U.S. Army Armament Research & Development Command, Chemical Systems
   Laboratory, NIOSH Exchange Chemicals.  (Aberdeen Proving Ground, MD 21010)
   Volume(issue)/page/year: NX#02435

TYPE OF TEST            : DNA repair
TEST SYSTEM             : Bacteria - Bacillus subtilis
DOSE/DURATION           : 5 mg/disc
REFERENCE :
   MUREAV Mutation Research.  (Elsevier Science Pub. B.V., POB 211, 1000 AE
   Amsterdam, Netherlands) V.1-    1964-  Volume(issue)/page/year: 170,11,1986

TYPE OF TEST            : Mutation in microorganisms
TEST SYSTEM             : Bacteria - Salmonella typhimurium
DOSE/DURATION           : 600 ug/plate
REFERENCE :
   MUREAV Mutation Research.  (Elsevier Science Pub. B.V., POB 211, 1000 AE
   Amsterdam, Netherlands) V.1-    1964-  Volume(issue)/page/year: 175,133,1986

其他信息

  • 用途三:酚类微量分析。有机合成中间体。
  • 图谱信息:间硝基苯甲醛(99-61-6)红外图谱(IR3) 间硝基苯甲醛(99-61-6)核磁图( 13 CNMR) 间硝基苯甲醛(99-61-6)红外图谱(IR2) 间硝基苯甲醛(99-61-6)红外图谱(IR1) 间硝基苯甲醛(99-61-6)质谱(MS) 间硝基苯甲醛(99-61-6)核磁图( 1 HNMR)
  • 外观性质:淡黄色结晶粉末。
  • Sigma Aldrich:99-61-6(sigmaaldrich)
  • MOL 文件:99-61-6.mol
  • 方法一:以苯甲醛为原料，用硝酸钾、硝酸钠或硝酸在硫酸存在下进行硝化，都可以生成间硝基苯甲醛，收率大约分别为80%、60%及75%。将硫酸加入反应釜中，边搅拌边加入硝酸钠，加热至70℃使其全部溶解，降温到5℃，滴加苯甲醛，5-10℃加完，反应1h，将反应物慢慢加于碎冰中，充分搅拌使完全析出，滤出沉淀，在10℃用碳酸钠洗去酸，滤干，用酒精洗涤除去邻硝基物，低温减压干燥得到本品。
  • 敏感性:Air Sensitive
  • 用途二:该品为医药、染料、表面活性剂等有机合成的中间体。在制药工业中用于合成碘普酸钙、碘番酸、间羟胺重酒石酸盐、尼莫地平、尼卡地平、尼群地平、尼鲁地平等。
  • 海关编码:29130000
  • TCI Shanghai:3-硝基苯甲醛 3-Nitrobenzaldehyde,>;98.0%(GC)(99-61-6)
  • 间硝基苯甲醛价格(试剂级):更新日期 产品编号 产品名称 包装 价格 2011/08/23 30131524 3-硝基苯甲醛;间硝基苯甲醛 25g 87元 2011/04/16 N0129 3-硝基苯甲醛 3-Nitrobenzaldehyde 500G 851元 2011/04/16 N0129 3-硝基苯甲醛 3-Nitrobenzaldehyde 25G 175元
  • Acros Organics:3-硝基苯甲醛 3-Nitrobenzaldehyde, 99%(99-61-6)
  • 能随水蒸气挥发。溶于乙醇、氯仿和乙醚，几乎不溶于水。半数致死量(小鼠，静脉)180mg/kg。有刺激性。
  • 用途一:用作染料、感光材料及药品尼群地平、尼莫地平、尼卡地平中间体
  • Alfa Aesar:3-硝基苯甲醛,99% 3-Nitrobenzaldehyde, 99%(99-61-6)
  • 上游原料:乙醇 --> 乙酸乙酯 --> 硫酸 --> 二氯甲烷 --> 石油醚 --> 硝酸 --> 四氯化碳 --> N-溴代丁二酰亚胺 --> 苯甲醛 --> 过氧化二苯甲酰 --> 硝酸钾 --> 3-硝基甲苯 --> 硝基物
  • MSDS 信息:间硝基苯甲醛(99-61-6).msds
  • 检测方法:HPLC,NMR
  • 下游产品:间羟基苯甲醛 --> 3-氯苯甲醛 --> 碘番酸 --> (+/-)-4-(3-硝基苯基)-2,6-二甲基-1,4-二氢吡啶-3,5-二羧酸甲氧基乙基酯异丙酯 --> 尼卡地平 --> 3-(3-硝基苯基)丙酸 --> 2,6-二甲基-4-(3-硝基苯基)-1,4-二氢-3,5-吡啶二甲酸甲乙酯 --> 间硝基肉桂酸 --> 间氨基苯甲醛,聚合物 --> 3-硝基苯甲醇 --> 2[(3-硝基苯基)亚甲基]丁酸
  • Hazard Note:Irritant

系列性分类

  1. Chemical Synthesis 化学合成
  2. Catalysis and Inorganic Chemistry 催化剂和无机化学
  3. Copper Catalysis 铜催化剂
  1. Chemical Synthesis 化学合成
  2. Building Blocks 合成砌块
  3. Organic Building Blocks 有机砌块
  4. Nitrogen Compounds 氮化合物
  5. Nitro Compounds 硝基化合物
  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. Aldehydes - Carbonyl Compounds
  6. C7 - Aldehydes
  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. Aldehydes
  6. C10 to C21