CAS 80141-94-2|2-[4-fluoro-2-(trifluoromethyl)phenyl]acetonitrile|4-Fluoro-2-(trifluoromethyl)phenylacetonitrile 98%|4-Fluoro-2-(trifluoromethyl)benzyl cyanide|2-(Cyanomethyl)-5-fluorobenzotrifluori...

基本信息

化学结构

分子式

C₉H₅F₄N

分子量

203.1363128

精确质量

203.03581205

电荷

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

Canonic Smiles

N#CCc1ccc(cc1C(F)(F)F)F

Isomeric Smiles

N#CCc1c(cc(cc1)F)C(F)(F)F

计算属性

JChem

Acid pKa

12.778878

质子受体

质子供体

LogD (pH = 5.5)

2.6894934

LogD (pH = 7.4)

2.6894915

Log P

2.6894934

摩尔折射率

42.535

极化性

14.910436

极化表面积

23.79

可自由旋转的化学键

里宾斯基五规则

true

数据来源

名称和标识

IUPAC标准名

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

别名

4-Fluoro-2-(trifluoromethyl)phenylacetonitrile 98%4-Fluoro-2-(trifluoromethyl)benzyl cyanide2-(Cyanomethyl)-5-fluorobenzotrifluoride4-氟-2-(三氟甲基)苯乙腈4-Fluoro-2-(trifluoromethyl)phenylacetonitrile2-(4-Fluoro-2-(trifluoromethyl)phenyl)acetonitrile2-Trifluoromethyl-4-fluorobenzyl cyanide

IUPAC传统名

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

名称和标识

数据登录号

CAS号

80141-94-2

MDL号

MFCD00061182MFCD06247720

PubChem CID

2737602

PubChem SID

16208394124883771