CAS 1171-47-7|4-[2-(4-carboxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoic acid|4-[2-(4-carboxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoic acid|2,2-Bis(4-carboxyphenyl)hexafluoropropane|4,4...

基本信息

化学结构

分子式

C₁₇H₁₀F₆O₄

分子量

392.2493192

精确质量

392.04832812

电荷

InChI

InChI=1S/C17H10F6O4/c18-16(19,20)15(17(21,22)23,11-5-1-9(2-6-11)13(24)25)12-7-3-10(4-8-12)14(26)27/h1-8H,(H,24,25)(H,26,27)

InChIKey

PHQYMDAUTAXXFZ-UHFFFAOYSA-N

Canonic Smiles

OC(=O)c1ccc(cc1)C(C(F)(F)F)(C(F)(F)F)c1ccc(cc1)C(=O)O

Isomeric Smiles

c1(C(c2ccc(cc2)C(=O)O)(C(F)(F)F)C(F)(F)F)ccc(cc1)C(=O)O

计算属性

JChem

Acid pKa

3.4542246

质子受体

质子供体

LogD (pH = 5.5)

1.2062688

LogD (pH = 7.4)

-1.8679025

Log P

4.696126

摩尔折射率

91.6907

极化性

29.103077

极化表面积

74.6

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

4-[2-(4-carboxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoic acid

IUPAC传统名

4-[2-(4-carboxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoic acid

别名

2,2-Bis(4-carboxyphenyl)hexafluoropropane4,4′-(Hexafluoroisopropylidene)bis(benzoic acid)2,2-双(4-羧基苯基)六氟丙烷2,2-Bis(4-carboxyphenyl)hexafluoropropane4,4'-Hexafluoroisopropylidenebis(benzoic acid)4,4'-(1,1,1,3,3,3-Hexafluoropropane-2,2-diyl)dibenzoic acid2,2-Bis(4-carboxyphenyl)hexafluoropropane 98%4,4'-(Perfluoropropane-2,2-diyl)dibenzoic acid

名称和标识

数据登录号

PubChem SID

PubChem CID

CAS号

MDL号

EC号