1-(bromomethyl)-2,3,5,6-tetrafluoro-4-methylbenzene

• ChemBase编号: 35414
• 分子式: C8H5BrF4
• 平均质量: 257.0229128
• 单一同位素质量: 255.95107504
• SMILES: c1(c(c(c(c(c1F)F)C)F)F)CBr
• Canonical SMILES: BrCc1c(F)c(F)c(c(c1F)F)C
• InChI: InChI=1S/C8H5BrF4/c1-3-5(10)7(12)4(2-9)8(13)6(3)11/h2H2,1H3
• InChIKey: JGBVMYAEIPKDQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(bromomethyl)-2,3,5,6-tetrafluoro-4-methylbenzene
• IUPAC传统名: 1-(bromomethyl)-2,3,5,6-tetrafluoro-4-methylbenzene
• 别名: 1-溴甲基-4-甲基-2,3,5,6-四氟苯; 4-甲基-2,3,5,6-四氟溴苄; 4-甲基-2,3,5,6-四氟溴苄溴; 1-Bromomethyl-4-methyl-2,3,5,6-tetrafluorobenzene; 4-Methyl-2,3,5,6-tetrafluorobenzyl bromide; 2,3,5,6-Tetrafluoro-4-methylbenzyl bromide; 1-(Bromomethyl)-2,3,5,6-tetrafluoro-4-methylbenzene; 4-Methyl-2,3,5,6-tetrafluorobenzyl bromide

登记号

• CAS号: 92814-00-1
• MDL号: MFCD03001155
• Beilstein号: 5003900
• PubChem SID: 24879561; 160998721
• PubChem CID: 2778368

理论计算性质

• 摩尔折射率: 44.8152 cm^3
• 极化性: 16.1577 Å^3
• 极化表面积: 0.0 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true
• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 3.8302124
• LogD (pH = 7.4): 3.8302124
• Log P: 3.8302124

分子性质

理化性质

• 熔点: 38.5-42.5 °C(lit.); 38-43°C; 41-43°C
• 沸点: 49°C/0.4mm; 49°C/0.4mm
• 闪点: 197.6 °F; 92 °C; 92.8°C

安全信息

• 保存注意事项: Corrosive/Lachrymatory/Light Sensitive/Moisture Sensitive/Store under Argon; IRRITANT; 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: 3261; 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; 7-23-26-36/37/39-45
• 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: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3261 8/PG 2

产品相关信息

• 纯度: 97%; 98%
• 线性分子式: BrCH2C6F4CH3

详细说明

Sigma Aldrich - 556491

包装
1 g in glass bottle