3-Nitrocinnamic acid 3-硝基肉桂酸

CAS 555-68-0 MFCD00007277

化学结构图

555-68-0
SMILES: O=C(O)/C=C/c1cccc([N+](=O)[O-])c1

化学属性

Mol. FormulaC9H7NO4
Mol. Weight193.16
Melting Point200-202°C
TSCAYes
Appearance 有顺式和反式两种异构体，以反式占多数。反式为黄色针状结晶，熔点200-202℃。溶于乙醇、热苯，微溶于水。能升华，蒸馏时微有分解。 黄色针状结晶。熔点289℃。难溶于水。
Solubilityinsoluble
Density1.411
Boiling Point372.1 °C at 760 mmHg

别名和识别编码

Chemical Name3-Nitrocinnamic acid
CAS Number555-68-0
Alfabeta NameNITROPHENYLACRYLICACID E233(())---
MDL NumberMFCD00007277
Synonym 3-Nitrocinnamic acid {LY} 3-Nitrocinnamic acid {} {LY} 3-Nitrocinnamic acid {} {} {LY} 3-Nitrocinnamic acid {} {} {} {LY} 3-Nitrocinnamic acid {} {} {} {} {LY} 3-Nitrocinnamic acid {} {} {} {} {} {LY} 3-Nitrocinnamic acid {} {} {} {} {} {} {LY} 3-Nitrocinnamic acid {} {} {} {} {} {} {} {LY} 3-Nitrocinnamic acid {} {} {} {} {} {} {} {} {LY} 3-Nitrocinnamic acid {} {} {} {} {} {} {} {} {} {LY} 3-Nitrocinnamic acid {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} 3-Nitrocinnamic acid {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} 3-Nitrocinnamic acid {} {} {} {} {} {} {} {} {} {} {} {} {LY} 3-Nitrocinnamic acid {} {} {} {} {} {} {} {} {} {} {} {} {} { {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} 3-Nitrocinnamic acid {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} 3-Nitrocinnamic acid {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} 3-Nit
Beilstein Registry Number2211201
PubChem Substance ID687126
EC Number209-104-2
Merck Number6595
Chemical Name Translation3-硝基肉桂酸
Reaxys-RN1872713
InChIKeyWWXMVRYHLZMQIG-SNAWJCMRSA-N
LabNetwork Molecule IDLN00221508
InChIInChI=1S/C9H7NO4/c11-9(12)5-4-7-2-1-3-8(6-7)10(13)14/h1-6H,(H,11,12)/b5-4+
Canonical SMILESO=C(/C=C/C1=CC=CC(N(=O)=O)=C1)O
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分类

  • Building Blocks, C9, Carbonyl Compounds, Carboxylic Acids, Chemical Synthesis, Organic Building Blocks
  • {SNA} Building Blocks, C9, Carbonyl Compounds, Carboxylic Acids, Chemical Synthesis, Organic Building Blocks

相关文献及参考

  • Merck:14,6595
  • Selective reduction of the olefinic double bond in the presence of the nitro group has been achieved in high yield with diimide, generated from Hydroxyl­amine-O-sulfonic acid, A12560 and hydroxylamine sulfate: J. Med. Chem., 38, 636 (1995).
  • Merck:14,6595 Beilstein:9(3)2741

安全信息

Warnings IRRITANT
WGK Germany3
RTECSGE0352000
Personal Protective Equipment Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
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；
  • S37 Wear suitable gloves 戴适当手套；
  • S22 Do not breathe dust 不要吸入粉尘；
  • 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
Hazard Codes Xi
GHS Symbol
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。
  • P332+P313
  • 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。
Signal word
Hazard statements
  • H315 Causes skin irritation 会刺激皮肤
TYPE OF TEST            : LD - Lethal dose
ROUTE OF EXPOSURE       : Intraperitoneal
SPECIES OBSERVED        : Rodent - mouse
DOSE/DURATION           : >250 mg/kg
TOXIC EFFECTS :
   Behavioral - changes in motor activity (specific assay)
   Behavioral - ataxia
   Behavioral - rigidity (including catalepsy)
REFERENCE :
   IJSIDW Indian Journal of Pharmaceutical Sciences.  (Kalina, Santa Cruz
   (East), Bombay 400 029, India)  V.40(2)-    1978-  Volume(issue)/page/year:
   49,77,1987

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           : 500 ug/plate
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

Storage condition 2-8°C {LY} 2-8°C {} {LY} 2-8°C {} {} {LY} 2-8°C {} {} {} {LY} 2-8°C {} {} {} {} {LY} 2-8°C {} {} {} {} {} {LY} 2-8°C {} {} {} {} {} {} {LY} 2-8°C {} {} {} {} {} {} {} {LY} 2-8°C {} {} {} {} {} {} {} {} {LY} 2-8°C {} {} {} {} {} {} {} {} {} {LY} 2-8°C {} {} {} {} {} {} {} {} {} {} {LY} 2-8°C {} {} {} {} {} {} {} {} {} {} {} {LY} 2-8°C {} {} {} {} {} {} {} {} {} {} {} {} {LY} 2-8°C {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} { {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} 2-8°C {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} 2-8°C {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} 2-8°C {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} { {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} 2-8°C {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} 2-8°C {} {} {} {} {} {} {} {} {} {} {} {} {

其他信息

  • MSDS 信息:p-Nitrocinnamic acid(619-89-6).msds
  • Sigma Aldrich:619-89-6(sigmaaldrich)
  • MOL 文件:619-89-6.mol
  • 用途一:有机合成中间体。
  • Hazard Note:Irritant
  • 图谱信息:对硝基肉桂酸(619-89-6)红外图谱(IR1) 对硝基肉桂酸(619-89-6)核磁图( 1 HNMR) 对硝基肉桂酸(619-89-6)质谱(MS) 对硝基肉桂酸(619-89-6)红外图谱(IR2) 对硝基肉桂酸(619-89-6)核磁图( 13 CNMR)
  • Alfa Aesar:3-硝基苯乙烯酸,predominantlytrans,98% 3-Nitrocinnamic acid, predominantly trans, 98%(555-68-0)
  • 方法一:将对硝基肉桂腈、浓盐酸和水一起加热回流8h，静置过夜。滤出沉淀物，溶于热30%氢氧化钠溶液中，滤除不溶物，滤液用50%硫酸酸化析出沉啶，过滤得粗品，用乙醇重结晶，得对硝基肉桂酸。
  • 方法一:由间硝基苯甲醛与乙酐缩合而得。将间硝基苯甲醛、乙酐及乙酸钠加入干燥的反应锅内，搅拌加热至170℃，回流6h。冷却，析出结晶，过滤，用水洗涤结晶，再在95%乙醇中重结晶，即得间硝基肉桂酸。收率75%。
  • 上游原料:肉桂腈
  • 用途一:用于有机合成，是诊断药物碘普酸钙的中间体。
  • 对硝基肉桂酸价格(试剂级):更新日期 产品编号 产品名称 包装 价格 2014/06/02 N0355 4-硝基肉桂酸 4-Nitrocinnamic Acid 25G 573元 2014/06/02 N0355 4-硝基肉桂酸 4-Nitrocinnamic Acid 10G 358元
  • TCI Shanghai:3-硝基肉桂酸 3-Nitrocinnamic Acid,>;98.0%(T)(555-68-0)
  • 海关编码:29163900
  • 间硝基肉桂酸价格(试剂级):更新日期 产品编号 产品名称 包装 价格 2014/06/02 N0354 3-硝基肉桂酸 3-Nitrocinnamic Acid 25G 429元 2014/06/02 N0354 3-硝基肉桂酸 3-Nitrocinnamic Acid 10G 221元 2010/06/21 157010250 间硝基肉桂酸 m-Nitrocinnamic acid 99%, predominantly trans 25 GR 357元
  • Sigma Aldrich:555-68-0(sigmaaldrich)
  • 上游原料:乙醇 --> 间硝基苯甲醛
  • TCI Shanghai:4-硝基肉桂酸 4-Nitrocinnamic Acid,>;99.0%(T)(619-89-6)
  • MSDS 信息:3-Nitrocinnamic acid(555-68-0).msds
  • MOL 文件:555-68-0.mol
  • 下游产品:3-氨基苯丙酸
  • Acros Organics:间-硝基肉桂酸,主要为反式 m-Nitrocinnamic acid, predominantly trans, 99%(555-68-0)

系列性分类

  1. Chemical Synthesis 化学合成
  2. Synthetic Reagents 合成试剂
  3. Organic Acids - Synthetic Reagents
  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. Carboxylic Acids - Carbonyl Compounds
  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. C9 - Carboxylic Acids

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