1-(bromomethyl)-2-(trifluoromethyl)benzene

• ChemBase编号: 9308
• 分子式: C8H6BrF3
• 平均质量: 239.0324496
• 单一同位素质量: 237.96049685
• SMILES: c1ccc(c(c1)CBr)C(F)(F)F
• Canonical SMILES: BrCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C8H6BrF3/c9-5-6-3-1-2-4-7(6)8(10,11)12/h1-4H,5H2
• InChIKey: TXVVVEUSVBLDED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(bromomethyl)-2-(trifluoromethyl)benzene
• IUPAC传统名: 1-(bromomethyl)-2-(trifluoromethyl)benzene
• 别名: α′-溴-α,α,α-三氟邻二甲苯; 2-(三氟甲基)溴苄; alpha'-Bromo-alpha,alpha,alpha-trifluoro-o-xylene; 1-(Bromomethyl)-2-(trifluoromethyl)benzene; 2-(Trifluoromethyl)benzyl bromide 98%; 2-(Trifluoromethyl)benzyl bromide; α′-Bromo-α,α,α-trifluoro-o-xylene; 2-(Trifluoromethyl)benzyl bromide

登记号

• CAS号: 395-44-8
• EC号: 206-901-7
• MDL号: MFCD00013558
• Beilstein号: 2256977
• PubChem SID: 24855277; 160972615
• PubChem CID: 123057

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: 16.325603 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

• 熔点: 27-30°C; 34-35°C
• 沸点: 70-72°C/7mm; 71-72°C/7.5mm; 72 °C/7.5 mmHg(lit.)
• 闪点: 181.4 °F; 83 °C; 83°C; 83°C(181°F)
• 密度: 1.571; 1.571 g/mL at 25 °C(lit.)
• 折射率: 1.494; 1.4990; n20/D 1.494(lit.)

安全信息

• 保存注意事项: Corrosive/Lachrymatory; IRRITANT, 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; UN3261
• 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
• GHS警示性声明: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-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: 96%; 97%; 97+%; 98%
• 线性分子式: CF3C6H4CH2Br

详细说明

Sigma Aldrich - 254967

包装
1, 5 g in glass bottle

参考文献

• Has been used to protect a carbohydrate OH as its 2-(trifluoromethyl)benzyl ether (NaH/DMF). The group is stable to NBS bromination, but can be hydrogenolyzed quantitatively: Tetrahedron Lett., 38, 7833 (1997).