1-(bromomethyl)-4-fluoro-2-(trifluoromethyl)benzene

• ChemBase编号: 7077
• 分子式: C8H5BrF4
• 平均质量: 257.0229128
• 单一同位素质量: 255.95107504
• SMILES: c1c(cc(c(c1)CBr)C(F)(F)F)F
• Canonical SMILES: BrCc1ccc(cc1C(F)(F)F)F
• InChI: InChI=1S/C8H5BrF4/c9-4-5-1-2-6(10)3-7(5)8(11,12)13/h1-3H,4H2
• InChIKey: JMNOONULDANZRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(bromomethyl)-4-fluoro-2-(trifluoromethyl)benzene
• IUPAC传统名: 1-(bromomethyl)-4-fluoro-2-(trifluoromethyl)benzene
• 别名: 1-(溴甲基)-4-氟-2-(三氟甲基)苯; 4-氟-2-(三氟甲基)溴苄; 4-Fluoro-2-(trifluoromethyl)benzyl bromide; 1-(Bromomethyl)-4-fluoro-2-(trifluoromethyl)benzene; 4-Fluoro-2-(trifluoromethyl)benzyl bromide; 4-Fluoro-2-(trifluoromethyl)benzyl bromide 98%; alpha-Bromo-4-fluoro-2-(trifluoromethyl)toluene; 1-(Bromomethyl)-4-fluoro-2-(trifluoromethyl)benzene

登记号

• CAS号: 206860-48-2
• EC号: 000-000-0
• MDL号: MFCD00061176
• PubChem SID: 160970384; 24867280
• PubChem CID: 2737576

理论计算性质

• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 3.7665336
• LogD (pH = 7.4): 3.7665336
• Log P: 3.7665336
• 摩尔折射率: 45.0985 cm^3
• 极化性: 16.294212 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: 141 °C(lit.); 141°C; 141°C
• 闪点: 185 °F; 85 °C; 85°C(185°F)
• 密度: 1.665; 1.665 g/mL at 25 °C(lit.)
• 折射率: 1.4820; 1.4835; n20/D 1.482(lit.)

安全信息

• 保存注意事项: Corrosive/Lachrymatory; 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: 2927; UN1760
• 德国WGK号: 3
• 联合国危险货物等级: 6.1; 8
• 联合国危险货物包装类别(PG): 2; III
• 危险公开号: 34
• 安全公开号: 20-26-36/37/39-45-60; 26-27-36/37/39-45
• 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 2927 6.1/PG 2

产品相关信息

• 纯度: 97%; 98%
• 线性分子式: FC6H3(CF3)CH2Br

详细说明

Sigma Aldrich - 436100

包装
1 g in glass bottle
250 mg in glass bottle