CAS 3919-76-4|4-Carboxy-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole|3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylic acid|3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylic acid|3-(2,6...

基本信息

化学结构

分子式

C₁₁H₇Cl₂NO₃

分子量

272.08418

精确质量

270.98029845

电荷

InChI

InChI=1S/C11H7Cl2NO3/c1-5-8(11(15)16)10(14-17-5)9-6(12)3-2-4-7(9)13/h2-4H,1H3,(H,15,16)

InChIKey

WQXUUMUOERZZAE-UHFFFAOYSA-N

Canonic Smiles

Clc1cccc(c1c1noc(c1C(=O)O)C)Cl

Isomeric Smiles

n1c(c2c(cccc2Cl)Cl)c(c(o1)C)C(=O)O

计算属性

JChem

Acid pKa

3.9189513

质子受体

质子供体

LogD (pH = 5.5)

1.848655

LogD (pH = 7.4)

0.23239721

Log P

3.4361005

摩尔折射率

64.2797

极化性

25.222607

极化表面积

63.33

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

4-Carboxy-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole3-(2,6-Dichlorophenyl)-5-methylisoxazole-4-carboxylic acid3-(2,6-二氯苯基)-5-甲基异唑-4-羧酸5-Methyl-3-(2,6-dichlorophenyl)isoxazole-4-carboxylic Acid3-(2,6-Dichlorophenyl)-5-methylisoxazole-4-carboxylic acid3-(2,6-Dichlorophenyl)-5-methyl-4-isoxazolylcarboxylic Acid3-(2,6-Dichlorophenyl)-5-methylisoxazole-4-carboxylic Acid

IUPAC标准名

3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylic acid

IUPAC传统名

3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylic acid

名称和标识

数据登录号

CAS号

3919-76-4

MDL号

MFCD00051658

EC号

223-487-3