(trichloromethyl)benzene

• ChemBase编号: 126096
• 分子式: C7H5Cl3
• 平均质量: 195.4736
• 单一同位素质量: 193.9456832
• SMILES: ClC(Cl)(Cl)c1ccccc1
• Canonical SMILES: ClC(c1ccccc1)(Cl)Cl
• InChI: InChI=1S/C7H5Cl3/c8-7(9,10)6-4-2-1-3-5-6/h1-5H
• InChIKey: XEMRAKSQROQPBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (trichloromethyl)benzene
• IUPAC传统名: benzotrichloride
• 别名: 三氯化苄; 三氯甲苯; α,α,α-三氯甲苯; 三氯甲苯; (Trichloromethyl)benzene; Benzotrichloride; α,α,α-Trichlorotoluene; Toluene trichloride; Phenyl chloroform; alpha,alpha,alpha-Trichlorotoluene; Benzotrichloride; (Trichloromethyl)benzene; Trichloromethylbenzene; Benzotrichloride

登记号

• CAS号: 98-07-7
• EC号: 202-634-5
• MDL号: MFCD00000786
• Beilstein号: 508152
• 默克索引号: 141109
• PubChem SID: 24862796; 24848863; 24847811; 24867846; 162220437
• PubChem CID: 7367
• Chemspider ID: 7089
• KEGG ID: C19166
• 美国药典/FDA物质标识码: U62VHG99AM
• 维基百科标题: Benzotrichloride

理论计算性质

• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 3.471154
• LogD (pH = 7.4): 3.471154
• Log P: 3.471154
• 摩尔折射率: 46.5361 cm^3
• 极化性: 17.727772 Å^3
• 极化表面积: 0.0 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: 0.05g/L in water; organic solvents
• 外观: Clear liquid
• 熔点: -5.0 °C; -7.5--7 °C(lit.); -8 to -.5°C
• 沸点: 219-223 °C/760 mmHg(lit.); 220.8 °C; 90-91 °C/15 mmHg(lit.); 90-91°C/15mm
• 闪点: 109 °C; 228.2 °F; 97.22 °C; 97°C(207°F)
• 自燃点: 411 °F; 420 °C
• 密度: 1.3756 g/mL; 1.38; 1.38 g/mL at 25 °C(lit.)
• 折射率: 1.5570; n20/D 1.557(lit.); n20/D 1.559
• 蒸汽压: 0.2 mmHg ( 20 °C)
• 蒸汽密度: 6.77 (vs air)

安全信息

• 保存注意事项: Moisture Sensitive
• RTECS编号: XT9275000
• 欧盟危险性物质标志: 有毒(Toxic) (T)
• 联合国危险货物编号: 2226; UN2226
• 德国WGK号: 3
• 联合国危险货物等级: 8
• 联合国危险货物包装类别(PG): 2; II
• 危险公开号: 45-22-23-37/38-41; R45 R22 R23 R37/38 R41
• 安全公开号: 53-45; S53 S45
• TSCA收录: 是
• GHS危险品标识: GHS05; GHS06; GHS08
• GHS警示词: Danger
• NFPA704:
  

  1

  4

  0
• GHS危险声明: H302-H315-H318-H331-H335-H350; H330-H302-H335-H350-H314-H318
• GHS警示性声明: P201-P261-P280-P305 + P351 + P338-P311; P260-P303+P361+P353-P304+P340-P305+P351+P338-P320-P330-P405-P501A
• 个人保护装置: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2226 8/PG 2

产品相关信息

• 纯度: ≥97.0% (GC); 95+%; 98%
• 级别: analytical standard; analytical standard, for environmental analysis; purum
• 包装: ampule of 1000 mg
• 线性分子式: C6H5CCl3

详细说明

Sigma Aldrich - 147893

包装
500 g in glass bottle

参考文献

• In the presence of AlCl₃, generates the exceptionally stable phenyldichlorocarbenium ion, useful in Friedel-Crafts acylations of otherwise unreactive systems. Thus, acetanilide, benzoylated in quantitative yield, whereas benzoyl chloride is ineffective: J. Am. Chem. Soc., 111, 7659 (1989). For use in other preparations of substituted benzophenones, see: Synthesis, 322 (1991). For benzoylation of phenols under basic, phase-transfer conditions, see: J. Chem. Res., Synop., 392 (1994).