3-Chlorobenzoic acid 间氯苯甲酸

CAS 535-80-8 MFCD00002491

化学结构图

535-80-8
SMILES: O=C(O)c1cccc(Cl)c1

化学属性

Mol. FormulaC7H5ClO2
Mol. Weight156.57
Density1.496
Melting Point153-157°C
TSCAYes
Boiling Point281.3°C at 760 mmHg
Flash Point150 ºC
Solubility不溶于水，溶于甲醇、乙醚。
Stability对湿度敏感

别名和识别编码

Chemical Name3-Chlorobenzoic acid
CAS Number535-80-8
Alfabeta NameCHLOROBENZOICACID 3-
MDL NumberMFCD00002491
Synonym 3-Chlorobenzoic acid {LY} 3-Chlorobenzoic acid {} {LY} 3-Chlorobenzoic acid {} {} {LY} 3-Chlorobenzoic acid {} {} {} {LY} 3-Chlorobenzoic acid {} {} {} {} {LY} 3-Chlorobenzoic acid {} {} {} {} {} {LY} 3-Chlorobenzoic acid {} {} {} {} {} {} {LY} 3-Chlorobenzoic acid {} {} {} {} {} {} {} {LY} 3-Chlorobenzoic acid {} {} {} {} {} {} {} {} {LY} 3-Chlorobenzoic acid {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} 3-Chlorobenzoic acid {} {} {} {} {} {} {} {} {} {} {LY} 3-Chlorobenzoic acid {} {} {} {} {} {} {} {} {} {} {} {LY} 3-Chlorobenzoic acid {} {} {} {} {} {} {} {} {} {} {} {} {LY} 3-Chlorobenzoic acid {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} 3-Chlorobenzoic acid {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} 3-Chlorobenzoic acid {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} 3-Chlorobenzoic acid {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {
EC Number208-618-4
Beilstein Registry Number907218
PubChem Substance ID447
Merck Number2123
Reaxys-RN907218
Chemical Name Translation间氯苯甲酸
Wiswesser Line NotationQVR CG
LabNetwork Molecule IDLN00174460
InChIInChI=1S/C7H5ClO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10)
Canonical SMILESO=C(O)C1=CC=CC(Cl)=C1
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分类

  • {SNA} Building Blocks, C7, Carbonyl Compounds, Carboxylic Acids, Chemical Synthesis, Organic Building Blocks
  • Intermediates
  • Aromatics
  • {uni_hamburg} no charge; carbocycle; aromatic; 6RingOnly; 6ring; carboxylic acid; 1fragment

产品应用

  • 间氯苯甲酸是一种精细有机合成中间体，用于合成医药、染料及其他精细化学品等。

相关文献及参考

  • Kim, J., et al.: Fungal Biology, 114, 817 (2010),
  • Merck:14,2123
  • Short: II/27B
  • Rep, M., et al.: J. Biol. Chem., 275, 8290 (2000),
  • Short: III/20b
  • The unprotected acid undergoes lithiation at the 2-position with 2.2 moles of s-BuLi in the presence of TMEDA; subsequent reaction with dibromotetrachloroethane provides access to 2-bromo-3-chlorobenzoic acid: Tetrahedron Lett., 36, 881 (1995); Bull. Soc. Chim. Fr., 133, 133 (1996).
  • Merck:14,2123 Beilstein:9,337
  • Jaeger, T., et al.: Biofactors, 27, 109 (2006),

安全信息

Warnings IRRITANT
Signal word Warning
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；
  • S37 Wear suitable gloves 戴适当手套；
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
  • 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。
  • 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
  • P302+P352+P332+P313+P362+P364
  • P304+P340
  • P305+P351+P338
  • P305+P351+P338+P337+P313
  • 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。
  • P319
  • P321 Specific treatment (see … on this label). 具体治疗（见本标签上的）。
  • 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.....
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
RTECSDG4975990
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 temperature {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} 
TYPE OF TEST            : LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE       : Intraperitoneal
SPECIES OBSERVED        : Rodent - rat
DOSE/DURATION           : 750 mg/kg
TOXIC EFFECTS :
   Details of toxic effects not reported other than lethal dose value
REFERENCE :
   BCFAAI Bollettino Chimico Farmaceutico.  (Societa Editoriale Farmaceutica,
   Via Ausonio 12, 20123 Milan, Italy)  V.33-    1894- Volume(issue)/page/year:
   112,53,1973

其他信息

  • 可燃性危险特性:热分解排出有毒氯化物烟雾
  • 下游产品:S-3-氨基奎宁环胺盐酸盐
  • 毒性分级:中毒
  • 储运特性:库房低温通风干燥
  • 上游原料:氯化银 --> 3-氯甲苯 --> 2-氨基-5-氯苯甲酸 --> 3,5-二氯苯甲酸 --> 间氯三氯甲苯
  • 图谱信息:3-氯苯甲酸(535-80-8)红外图谱(IR2) 3-氯苯甲酸(535-80-8)红外图谱(IR1) 3-氯苯甲酸(535-80-8)质谱(MS) 3-氯苯甲酸(535-80-8)Raman光谱 3-氯苯甲酸(535-80-8)核磁图( 1 HNMR)
  • MOL 文件:535-80-8.mol
  • Acros Organics:3-氯苯甲酸 3-Chlorobenzoic acid, 99+%(535-80-8)
  • Alfa Aesar:3-氯苯甲酸,99% 3-Chlorobenzoic acid, 99%(535-80-8)
  • TCI Shanghai:3-氯苯甲酸 3-Chlorobenzoic Acid,>;99.0%(T)(535-80-8)
  • 急性毒性:腹腔-大鼠 LD50： 750 毫克/公斤
  • 外观性质:白色粉末。
  • MSDS 信息:间氯苯甲酸(535-80-8).msds
  • 用途三:医药、染料的中间体。
  • 用途一:用作医药、染料中间体
  • 海关编码:29163900
  • 用途二:用于有机合成，也用作染料中间体
  • 类别:有毒物质
  • 易溶于乙醇和和乙醚，难溶于水。溶于2850份冷水，稍多溶于热水。半数致死量(大鼠，腹腔)750mg/kg。有刺激性。
  • Sigma Aldrich:535-80-8(sigmaaldrich)
  • 灭火剂:水,二氧化碳, 泡沫, 干粉
  • 用途四:间氯苯甲酸是一种精细有机合成中间体，用于合成医药、染料及其他精细化学品等。
  • 3-氯苯甲酸价格(试剂级):更新日期 产品编号 产品名称 包装 价格 2011/08/23 xw010211 间氯苯甲酸 100g 165元 2011/08/23 K2353001 3-氯苯甲酸;间氯苯甲酸 25g 300元 2011/04/16 C0132 3-氯苯甲酸 3-Chlorobenzoic Acid 25G 284元
  • 方法一:（1）由2-氨基-5-氯苯甲酸脱氨而得将172份2-氨基-5-氯苯甲酸加到550份45%硫酸和600份异丙醇中。加热，在80℃滴加溶解100份亚硝酸钠于140份水的溶液。经6h，放出氮气，冷却加1500份水，过滤，得成品140份，收率为89%。（2）由间氯三氯甲苯水解而得将40份间氯三氯甲苯加到3100份1%氢氧化钠水溶液中，在97-99℃下反应1.5h而得，收率为98%。（3）由苯甲酸经氯化而得0.1mol苯甲酸和0.1mol氯化银加到100ml浓硫酸和15ml水的混合液中。冷却下加入已溶解7.8g氯的135ml的氯化碳中，搅拌3h，主要得到间氯苯甲酸，副产二氯苯甲酸。（4）间氯甲苯氧化法间氯甲苯在含有Co（OAC）2和NaBr的乙酸中，在95℃经液相催化氧化得间氯苯甲酸，收率为95%-96%。

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. 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. 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

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