1-(chloromethyl)-2-(trifluoromethyl)benzene

• ChemBase编号: 9232
• 分子式: C8H6ClF3
• 平均质量: 194.5814496
• 单一同位素质量: 194.01101253
• SMILES: c1ccc(c(c1)CCl)C(F)(F)F
• Canonical SMILES: ClCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C8H6ClF3/c9-5-6-3-1-2-4-7(6)8(10,11)12/h1-4H,5H2
• InChIKey: BBXDMCQDLOCXRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(chloromethyl)-2-(trifluoromethyl)benzene
• IUPAC传统名: 1-(chloromethyl)-2-(trifluoromethyl)benzene
• 别名: α′-氯-α,α,α-三氟邻二甲苯; 2-(三氟甲基)氯苄; 2-(Trifluoromethyl)benzyl chloride 97%; 2-(Trifluoromethyl)benzyl chloride; alpha'-Chloro-alpha,alpha,alpha-trifluoro-o-xylene; 1-(Chloromethyl)-2-(trifluoromethyl)benzene; α'-Chloro-α,α,α-trifluoro-o-xylene; 2-Trifluoromethylbenzyl Chloride; α′-Chloro-α,α,α-trifluoro-o-xylene; 2-(Trifluoromethyl)benzyl chloride

登记号

• CAS号: 21742-00-7
• EC号: 244-560-6
• MDL号: MFCD00009920
• Beilstein号: 389380
• PubChem SID: 24855068; 160972539
• PubChem CID: 89028

理论计算性质

• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 3.4383364
• LogD (pH = 7.4): 3.4383364
• Log P: 3.4383364
• 摩尔折射率: 41.8986 cm^3
• 极化性: 15.219893 Å^3
• 极化表面积: 0.0 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: 67-68°C/12mm; 67-68°C/12mm
• 闪点: 158 °F; 70 °C; 70°C; 70°C(158°F)
• 密度: 1.337; 1.337 g/mL at 25 °C(lit.)
• 折射率: 1.469; 1.4700; n20/D 1.469(lit.)

安全信息

• 保存注意事项: Corrosive/Irritant/Lachrymatory/Moisture Sensitive/Store under Argon/Keep Cold; LACHRYMATOR, 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; III
• 危险公开号: 34; 34-36/37
• 安全公开号: 23-26-27-36/37/39-45; 26-36/37/39-45
• TSCA收录: false; 否
• GHS危险品标识: GHS05; GHS07
• GHS警示词: Danger
• GHS危险声明: H314-H318-H227; H314-H335
• GHS警示性声明: P210-P260-P303+P361+P353-P305+P351+P338-P405-P501A; P261-P280-P305 + P351 + P338-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: 97%; 98+%
• 线性分子式: CF3C6H4CH2Cl

详细说明

Sigma Aldrich - 250708

包装
5, 25 g in glass bottle

Toronto Research Chemicals - T791130

Used in preparation of phenyl-substituted carboxylic acid derivatives as PAI-1 inhibitors.

参考文献

• Terry, A., et al.: J. Pharmacol. Exp. Ther., 306, 821 (2003)
• Lin, J., et al.: Curr. Drug Metab., 9, 46 (2003)
• Marlo, J., et al.: Mol. Pharmacol., 75, 577 (2003)