Alpha-Isopropyl-4-Chlorophenylacetic Acid 3-甲基-2-(4-氯苯基)丁酸

CAS 2012-74-0 MFCD00037763

化学结构图

2012-74-0
SMILES: CC(C)C(C(=O)O)c1ccc(Cl)cc1

化学属性

Mol. FormulaC11H13ClO2
Mol. Weight212.67
Melting Point87-91°C
Flash Point>;230 °F
Appearance 3-甲基-2-(4-氯苯基)丁酸工业品为淡黄色或棕色固体，纯品为白色菱柱形结晶，m.p.88～89℃，易溶于苯、甲苯、醇、丙酮等有机溶剂，微溶于水。
Boiling Point318.7°C at 760 mmHg

别名和识别编码

Chemical NameAlpha-Isopropyl-4-Chlorophenylacetic Acid
MDL NumberMFCD00037763
PubChem Substance ID16197
CAS Number2012-74-0
EC Number217-934-1
Synonym (RS)-Fenvaleric acid {LY} (RS)-Fenvaleric acid {} {LY} (RS)-Fenvaleric acid {} {} {LY} (RS)-Fenvaleric acid {} {} {} {LY} (RS)-Fenvaleric acid {} {} {} {} {LY} (RS)-Fenvaleric acid {} {} {} {} {} {LY} (RS)-Fenvaleric acid {} {} {} {} {} {} {LY} (RS)-Fenvaleric acid {} {} {} {} {} {} {} {LY} (RS)-Fenvaleric acid {} {} {} {} {} {} {} {} {LY} (RS)-Fenvaleric acid {} {} {} {} {} {} {} {} {} {LY} (RS)-Fenvaleric acid {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} (RS)-Fenvaleric acid {} {} {} {} {} {} {} {} {} {} {} {LY} (RS)-Fenvaleric acid {} {} {} {} {} {} {} {} {} {} {} {} {LY} (RS)-Fenvaleric acid {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} (RS)-Fenvaleric acid {} {} {} {} {} {} {} {} {} {} {} {} {} {} { {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} (RS)-Fenvaleric acid {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} (RS)-Fenvaleric acid {} {} {} {} {} {}
Chemical Name Translation3-甲基-2-(4-氯苯基)丁酸
Reaxys-RN1952941
InChIKeyVTJMSIIXXKNIDJ-UHFFFAOYSA-N
Wiswesser Line NotationQVYR DG&Y1&1
LabNetwork Molecule IDLN00224561
InChIInChI=1S/C11H13ClO2/c1-7(2)10(11(13)14)8-3-5-9(12)6-4-8/h3-7,10H,1-2H3,(H,13,14)
Canonical SMILESO=C(O)C(C(C)C)C1=CC=C(Cl)C=C1
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分类

  • {SA} Building Blocks, C11 to C12, Carbonyl Compounds, Carboxylic Acids, Chemical Synthesis, Organic Building Blocks
  • Building Blocks, C11 to C12, Carbonyl Compounds, Carboxylic Acids, Chemical Synthesis, Organic Building Blocks
  • {Chemicalbook} 农药中间体: 杀虫剂中间体: 拟除虫菊酯类杀虫剂

安全信息

WGK Germany3
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。
  • 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。
  • P332+P313
  • P305+P351+P338+P337+P313
  • P302+P350
  • 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
  • P337+P313
  • P302+P352+P332+P313+P362+P364
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
Hazard Codes Xi
RTECSES8450000
Personal Protective Equipment dust mask type N95 (US), Eyeshields, Gloves
Signal word Warning
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；
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
TYPE OF TEST            : LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE       : Unreported
SPECIES OBSERVED        : Rodent - mouse
DOSE/DURATION           : 339 mg/kg
TOXIC EFFECTS :
   Details of toxic effects not reported other than lethal dose value
REFERENCE :
   FRPSAX Farmaco, Edizione Scientifica. (Casella Postale 227, 27100 Pavia,
   Italy)  V.8-43 1953-88 For publisher information, see FRMCE8
   Volume(issue)/page/year: 16,23,1961

TYPE OF TEST            : LD50 - Lethal dose, 50 percent kill
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 :
   JAFCAU Journal of Agricultural and Food Chemistry.  (American Chemical Soc.,
   Distribution Office Dept. 223, POB 57136, West End Stn., Washington, DC
   20037)  V.1-    1953-  Volume(issue)/page/year: 26,954,1978

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 temperature {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {}

其他信息

  • MOL 文件:2012-74-0.mol
  • Sigma Aldrich:2012-74-0(sigmaaldrich)
  • 方法一:其制备方法是以对氯甲苯为原料，经侧链氯化生成对氯氯苄，然后与氰化钠反应生成对氯苯乙腈，再与溴代异丙烷或氯代异丙烷反应，生成3-甲基-2-(4-氯苯基)丁腈，最后进行酸式水解得3-甲基-2-(4-氯苯基)丁酸。 在反应釜中投入配制好的65％硫酸，在搅拌下投入3-甲基-2-(4-氯苯基)丁腈，逐步升温到143～145℃，回流反应6h，冷却至室温，加甲苯萃取，静止分层，分出甲苯液、酸液，再用甲苯萃取1次，合并甲苯液，用10％氢氧化钠溶液提取2次，碱液用少量甲苯提取1次，碱液再用30％盐酸酸化至pH＝1，加甲苯提取2次，甲苯层以饱和食盐水洗涤到pH＝6，脱甲苯得3-甲基-2-(4-氯苯基)丁酸，收率82％～85％。
  • 下游产品:氰戊菊酯 --> 2-(4-羟基苯基)-3-甲基丁酸 --> 3-甲基-2-(4-氯苯基)丁酰氯
  • 上游原料:对氯甲苯 --> 2-溴丙烷 --> 4-氯氯苄 --> 2-氯丙烷 --> 对氯苯乙腈 --> α-异丙基对氯苯基乙腈
  • 用途一:用作生产菊酯类农药的中间体
  • 方法二:α-异丙基对氯苯基乙腈水解而得。将α-异丙基对氯苯基乙腈与65%的硫酸按摩尔比1：1.3混合，加热至140-145℃反应11h。用溶剂萃取，分除酸层，再经水洗，脱溶，冷却结晶得α-异丙基对氯苯基乙酸，含量90%，熔点85-87℃，收率90%。
  • 用途三:农药中间体。
  • 用途二:3-甲基-2-(4-氯苯基)丁酸简称丁酸，是氰戊菊酯、戊菊酯、溴灭菊酯的重要中间体。

系列性分类

  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. C11 to C12 - Carboxylic Acids

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