2-fluoro-6-(trifluoromethyl)benzonitrile

• ChemBase编号: 7635
• 分子式: C8H3F4N
• 平均质量: 189.1097328
• 单一同位素质量: 189.02016198
• SMILES: Fc1cccc(c1C#N)C(F)(F)F
• Canonical SMILES: N#Cc1c(F)cccc1C(F)(F)F
• InChI: InChI=1S/C8H3F4N/c9-7-3-1-2-6(5(7)4-13)8(10,11)12/h1-3H
• InChIKey: OGQYJDHTHFAPRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-6-(trifluoromethyl)benzonitrile
• IUPAC传统名: 2-fluoro-6-(trifluoromethyl)benzonitrile
• 别名: α,α,α,6-四氟-邻甲苯腈; 2-氟-6-(三氟甲基)苯甲腈; α,α,α,6-Tetrafluoro-o-tolunitrile; 2-Fluoro-6-(trifluoromethyl)benzonitrile; alpha,alpha,alpha,6-Tetrafluoro-o-tolunitrile; 2-Fluoro-6-trifluoroMethylbenzonitrile; 2-Fluoro-6-(trifluoromethyl)benzonitrile; 2-Cyano-3-fluorobenzotrifluoride; 2-Fluoro-6-(trifluoromethyl)benzonitrile 97%

登记号

• CAS号: 133116-83-3
• EC号: 000-000-0
• MDL号: MFCD00061153
• Beilstein号: 4312131
• PubChem SID: 24860329; 160970942
• PubChem CID: 145613

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 2.8498924
• LogD (pH = 7.4): 2.8498924
• Log P: 2.8498924
• 摩尔折射率: 37.9697 cm^3
• 极化性: 13.273395 Å^3
• 极化表面积: 23.79 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 26-28°C; 26-28°C
• 闪点: 210.2 °F; 98°C; 98°C(208°F); 99 °C
• 密度: 1.373; 1.373 g/mL at 25 °C(lit.)
• 折射率: 1.452; 1.4520; n20/D 1.452(lit.)

安全信息

• 保存注意事项: IRRITANT, TOXIC; Toxic
• 欧盟危险性物质标志: X; 有害性(Harmful) (Xn)
• 联合国危险货物编号: UN3439
• 德国WGK号: 3
• 联合国危险货物等级: 6.1
• 联合国危险货物包装类别(PG): III
• 危险公开号: 20/21/22-36/37/38
• 安全公开号: 26-36; 9-23-26-36/37
• TSCA收录: false; 否
• GHS危险品标识: GHS06; GHS07
• GHS警示词: Warning
• GHS危险声明: H302-H312-H315-H319-H332-H335; H331-H302-H312-H315-H319-H335
• GHS警示性声明: P261-P280-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• 个人保护装置: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

产品相关信息

• 纯度: 97%; 98%
• 线性分子式: CF3C6H3(F)CN

详细说明

Sigma Aldrich - 335592

包装
1 g in glass bottle