CAS 50-85-1|2-hydroxy-4-methylbenzoic acid|2-Hydroxy-4-methylbenzoic acid|4-methylsalicylic acid|cresotic acid|2-Hydroxy-4-methylbenzoic acid|间甲基水杨酸|m-Cresotic acid|2-羟基-4-甲基苯甲酸|4-Methy...

基本信息

化学结构

分子式

C₈H₈O₃

分子量

152.14732

精确质量

152.04734412

电荷

InChI

InChI=1S/C8H8O3/c1-5-2-3-6(8(10)11)7(9)4-5/h2-4,9H,1H3,(H,10,11)

InChIKey

NJESAXZANHETJV-UHFFFAOYSA-N

Canonic Smiles

Cc1ccc(c(c1)O)C(=O)O

Isomeric Smiles

C(=O)(c1c(cc(cc1)C)O)O

计算属性

JChem

LogD (pH = 7.4)

-0.99

LogD (pH = 5.5)

0.02

Log P

2.49

可自由旋转的化学键

质子供体

质子受体

里宾斯基五规则

true

Acid pKa

2.99

极化表面积

57.53

极化性

15.01

摩尔折射率

40.34

LOG S

-1.60

数据来源

名称和标识

IUPAC标准名

2-hydroxy-4-methylbenzoic acid

别名

2-Hydroxy-4-methylbenzoic acid2-Hydroxy-4-methylbenzoic acid间甲基水杨酸m-Cresotic acid2-羟基-4-甲基苯甲酸4-Methyl-2-hydroxybenzenecarboxylic Acid4-Methyl-2-hydroxybenzoic Acid2,4-Cresotic Acid2-Hydroxy-p-toluic Acidγ-Cresotic Acidp-Methylsalicylic AcidNSC 16634m-Homosalicylic Acid4-Methyl Salicylic Acidm-Cresotinic Acid4-甲基水杨酸4-Methylsalicylic acid4-methylsalicylic acid2-Hydroxy-4-methylbenzoic acidm-Homosalicylic acid2,4-Cresotic acidm-Cresotic acid4-Methyl-2-hydroxybenzoic acidgamma-cresotic acidgamma-Cresotic acid2-Hydroxy-p-toluic acidm-Cresotinic acid

IUPAC传统名

4-methylsalicylic acid cresotic acid

名称和标识

数据登录号

CAS号

50-85-1

MDL号

MFCD00002454

PubChem SID

16203630724854681121269884

PubChem CID

5788