1-(bromomethyl)-3-(trifluoromethyl)benzene

• ChemBase编号: 9306
• 分子式: C8H6BrF3
• 平均质量: 239.0324496
• 单一同位素质量: 237.96049685
• SMILES: c1cc(cc(c1)CBr)C(F)(F)F
• Canonical SMILES: BrCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C8H6BrF3/c9-5-6-2-1-3-7(4-6)8(10,11)12/h1-4H,5H2
• InChIKey: MYYYZNVAUZVXBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(bromomethyl)-3-(trifluoromethyl)benzene
• IUPAC传统名: 1-(bromomethyl)-3-(trifluoromethyl)benzene
• 别名: 3-(三氟甲基)苯甲酰溴; α′-溴-α,α,α-三氟间二甲苯; 3-(三氟甲基)溴苄; alpha'-Bromo-alpha,alpha,alpha-trifluoro-m-xylene; 3-(Bromomethyl)benzotrifluoride; 1-(Bromomethyl)-3-(trifluoromethyl)benzene; 3-(Trifluoromethyl)benzyl bromide 98%; 3-(Trifluoromethyl)benzyl bromide; α′-Bromo-α,α,α-trifluoro-m-xylene; 3-(Trifluoromethyl)benzyl bromide; α'-Bromo-α,α,α-trifluoro-m-xylene; 3-(Bromomethyl)-1-(trifluoromethyl)benzene; 3-(Trifluoromethyl)benzyl Bromide; m-(Trifluoromethyl)benzyl Bromide; 1-(Bromomethyl)-3-(trifluoromethyl)benzene

登记号

• CAS号: 402-23-3
• EC号: 206-938-9
• MDL号: MFCD00000395
• Beilstein号: 743243
• PubChem SID: 160972613; 24857473
• PubChem CID: 123061

理论计算性质

• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 3.6238317
• LogD (pH = 7.4): 3.6238317
• Log P: 3.6238317
• 摩尔折射率: 44.8821 cm^3
• 极化性: 16.32559 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: 67-69°C/4mm; 69 °C/4 mmHg(lit.); 69°C/4mm
• 闪点: 190.4 °F; 87°C; 87°C(188°F); 88 °C
• 密度: 1.565; 1.565 g/mL at 25 °C(lit.)
• 折射率: 1.492; 1.4920; n20/D 1.492(lit.)

安全信息

• 保存注意事项: Corrosive/Lachrymatory/Light Sensitive; 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; II
• 危险公开号: 34
• 安全公开号: 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: P210-P260-P303+P361+P353-P305+P351+P338-P405-P501A; 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: CF3C6H4CH2Br

详细说明

Sigma Aldrich - 290556

包装
5, 25 g in glass bottle

Toronto Research Chemicals - T791190

Used in the preparation of 1-benzylazetidine-3-carboxylic acid derivatives as agonists and antagonists of the S1P5 receptor.

参考文献

• Fujiwara., et al.: J. Biol. Chem., 282, 2374 (2007)