3-(trifluoromethyl)benzoyl chloride

• ChemBase编号: 9273
• 分子式: C8H4ClF3O
• 平均质量: 208.5649696
• 单一同位素质量: 207.99027709
• SMILES: c1c(C(=O)Cl)cccc1C(F)(F)F
• Canonical SMILES: ClC(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C8H4ClF3O/c9-7(13)5-2-1-3-6(4-5)8(10,11)12/h1-4H
• InChIKey: RUJYJCANMOTJMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(trifluoromethyl)benzoyl chloride
• IUPAC传统名: 3-(trifluoromethyl)benzoyl chloride
• 别名: α,α,α-三氟间甲基苯甲酰氯; 3-(三氟甲基)苯甲酰氯; 3-(Trifluoromethyl)benzoyl chloride; 3-(Chlorocarbonyl)benzotrifluoride; 3-(Trifluoromethyl)benzoyl chloride 98%; m-Trifluoromethylbenzoyl chloride; α,α,α-Trifluoro-m-toluoyl chloride; 3-(Trifluoromethyl)benzoyl chloride; alpha,alpha,alpha-Trifluoro-m-toluoyl chloride

登记号

• CAS号: 2251-65-2
• EC号: 218-844-5
• MDL号: MFCD00000680
• Beilstein号: 391266
• PubChem SID: 24855047; 160972580
• PubChem CID: 75257

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.042007
• LogD (pH = 7.4): 3.042007
• Log P: 3.042007
• 摩尔折射率: 43.1464 cm^3
• 极化性: 15.446345 Å^3
• 极化表面积: 17.07 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 沸点: 112-114°C/20mm; 184-186 °C/750 mmHg(lit.); 184-186°C; 189-191°C
• 闪点: >110°C; >110°C(230°F); 113 °C; 235.4 °F
• 密度: 1.380; 1.383; 1.383 g/mL at 25 °C(lit.); 1.408
• 折射率: 1.477; 1.4770; n20/D 1.477; n20/D 1.477(lit.)

安全信息

• 保存注意事项: Corrosive/Lachrymatory/Moisture Sensitive/Store under Argon; LACHRYMATOR, CORROSIVE; Moisture Sensitive
• 欧盟危险性物质标志: 腐蚀性(Corrosive) (C)
• 联合国危险货物编号: 3265; UN3265
• 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: 34; 34-37
• 安全公开号: 26-36/37/39-45
• TSCA收录: true; 是
• GHS危险品标识: GHS05
• GHS警示词: Danger
• GHS危险声明: H314; H314-H318
• GHS警示性声明: P280-P305 + P351 + P338-P310; P280-P305+P351+P338-P309-P310
• 个人保护装置: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3265 8/PG 2

产品相关信息

• 纯度: ≥98.0% (GC); 97%; 98%
• 级别: purum
• 线性分子式: CF3C6H4COCl

详细说明

Sigma Aldrich - 250279

包装
5, 25 mL in glass bottle