2-[4-fluoro-2-(trifluoromethyl)phenyl]acetonitrile

• ChemBase编号: 97331
• 分子式: C9H5F4N
• 平均质量: 203.1363128
• 单一同位素质量: 203.03581205
• SMILES: N#CCc1c(cc(cc1)F)C(F)(F)F
• Canonical SMILES: N#CCc1ccc(cc1C(F)(F)F)F
• InChI: InChI=1S/C9H5F4N/c10-7-2-1-6(3-4-14)8(5-7)9(11,12)13/h1-2,5H,3H2
• InChIKey: YTIAVOXEDRIPNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-fluoro-2-(trifluoromethyl)phenyl]acetonitrile
• IUPAC传统名: 2-[4-fluoro-2-(trifluoromethyl)phenyl]acetonitrile
• 别名: 4-氟-2-(三氟甲基)苯乙腈; 2-Trifluoromethyl-4-fluorobenzyl cyanide; 2-(4-Fluoro-2-(trifluoromethyl)phenyl)acetonitrile; 4-Fluoro-2-(trifluoromethyl)benzyl cyanide; 2-(Cyanomethyl)-5-fluorobenzotrifluoride; 4-Fluoro-2-(trifluoromethyl)phenylacetonitrile 98%; 4-Fluoro-2-(trifluoromethyl)phenylacetonitrile

登记号

• CAS号: 80141-94-2
• MDL号: MFCD00061182; MFCD06247720
• PubChem SID: 162083941; 24883771
• PubChem CID: 2737602

理论计算性质

• Acid pKa: 12.778878
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 2.6894934
• LogD (pH = 7.4): 2.6894915
• Log P: 2.6894934
• 摩尔折射率: 42.535 cm^3
• 极化性: 14.910436 Å^3
• 极化表面积: 23.79 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: 222-223 °C(lit.); 222-223°C
• 闪点: 107 °C; 107.78°C; 224.6 °F
• 密度: 1.364; 1.364 g/mL at 25 °C(lit.)
• 折射率: 1.4510; n20/D 1.451(lit.)

安全信息

• 保存注意事项: Toxic/Harmful/Irritant
• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

产品相关信息

• 纯度: 95+%; 97%
• 线性分子式: FC6H3(CF3)CH2CN

详细说明

Sigma Aldrich - 650749

包装
1 g in glass bottle