4-fluoro-2-(trifluoromethyl)benzoyl chloride

• ChemBase编号: 7107
• 分子式: C8H3ClF4O
• 平均质量: 226.5554328
• 单一同位素质量: 225.98085528
• SMILES: c1c(cc(c(c1)C(=O)Cl)C(F)(F)F)F
• Canonical SMILES: Fc1ccc(c(c1)C(F)(F)F)C(=O)Cl
• InChI: InChI=1S/C8H3ClF4O/c9-7(14)5-2-1-4(10)3-6(5)8(11,12)13/h1-3H
• InChIKey: OEYHURRIOWWRMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-fluoro-2-(trifluoromethyl)benzoyl chloride
• IUPAC传统名: 4-fluoro-2-(trifluoromethyl)benzoyl chloride
• 别名: 4-氟-2-(三氟甲基)苯甲酰氯; 4-氟-2-三氟甲基苯甲酰氯; 4-Fluoro-2-(trifluoromethyl)benzoyl chloride; 4-Fluoro-2-(trifluoromethyl)benzoyl chloride; 4-Fluoro-2-(trifluoromethyl)benzoylchloride; alpha,alpha,alpha,4-Tetrafluoro-o-toluoyl chloride; 2-(Chlorocarbonyl)-5-fluorobenzotrifluoride; 4-Fluoro-2-(trifluoromethyl)benzoyl chloride 97%

登记号

• CAS号: 189807-21-4
• MDL号: MFCD00061158
• PubChem SID: 24869064; 160970414
• PubChem CID: 605680

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.1847088
• LogD (pH = 7.4): 3.1847088
• Log P: 3.1847088
• 摩尔折射率: 43.3628 cm^3
• 极化性: 15.387392 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: 157 °C(lit.); 157°C; 157°C
• 闪点: 185 °F; 85 °C; 85°C; 85°C(185°F)
• 密度: 1.495; 1.495 g/mL at 25 °C(lit.)
• 折射率: 1.4680; n20/D 1.468(lit.)

安全信息

• 保存注意事项: Corrosive/Lachrymatory/Moisture Sensitive/Store under Argon; Moisture Sensitive; MOISTURE SENSITIVE, CORROSIVE
• 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
• 安全公开号: 23-26-36/37/39-45; 26-36/37/39-45
• TSCA收录: false; 否
• GHS危险品标识: GHS05
• GHS警示词: Danger
• GHS危险声明: H314; H314-H318-H227
• 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
• 保存温度: 2-8°C

产品相关信息

• 纯度: 97%
• 线性分子式: FC6H3(CF3)COCl

详细说明

Sigma Aldrich - 455393

包装
5 g in glass bottle