CAS 1547-36-0|4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butanoic acid|3,3-Bis(trifluoromethyl)-3-hydroxypropionic acid|4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butanoic acid|4,4,4-三氟-3-羟基...

基本信息

化学结构

分子式

C₅H₄F₆O₃

分子量

226.0738792

精确质量

226.00646331

电荷

InChI

InChI=1S/C5H4F6O3/c6-4(7,8)3(14,1-2(12)13)5(9,10)11/h14H,1H2,(H,12,13)

InChIKey

NOHJBOWARMTILE-UHFFFAOYSA-N

Canonic Smiles

OC(=O)CC(C(F)(F)F)(C(F)(F)F)O

Isomeric Smiles

O=C(CC(C(F)(F)F)(C(F)(F)F)O)O

计算属性

JChem

Acid pKa

2.7966888

质子受体

质子供体

LogD (pH = 5.5)

-1.5549656

LogD (pH = 7.4)

-2.5001552

Log P

1.0901473

摩尔折射率

29.5053

极化性

11.289455

极化表面积

57.53

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

别名

3,3-Bis(trifluoromethyl)-3-hydroxypropionic acid4,4,4-三氟-3-羟基-3-(三氟甲基)丁酸4,4,4-Trifluoro-3-hydroxy-3-(trifluoromethyl)butyric acid4,4,4-TRIFLUORO-3-HYDROXY-3-(TRIFLUOROMETHYL)BUTYRIC ACID3,3-Bis(trifluoromethyl)-3-hydroxypropionic acid3-Hydroxy-4,4,4-trifluoro-3-(trifluoromethyl)butyric acid3-Hydroxy-4,4,4-trifluoro-3-(trifluoromethyl)butanoic acid3-Hydroxy-2H,2H-perfluoro-3-methylbutanoic acid

IUPAC标准名

4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butanoic acid

IUPAC传统名

4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butanoic acid

名称和标识

数据登录号

CAS号

1547-36-0

MDL号

MFCD00040910

Beilstein号

1911706