CAS 83-40-9|2-hydroxy-3-methylbenzoic acid|3-Methylsalicylic acid|cresotic acid|邻甲基水杨酸|2-Hydroxy-3-methylbenzoic acid|o-Cresotic acid|3-甲基水杨酸|2-羟基-3-甲基苯甲酸|3-Methylsalicylic acid|2,...

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

InChIKey

WHSXTWFYRGOBGO-UHFFFAOYSA-N

Canonic Smiles

OC(=O)c1cccc(c1O)C

Isomeric Smiles

C(=O)(c1c(O)c(ccc1)C)O

计算属性

JChem

LogD (pH = 7.4)

-1.00

LogD (pH = 5.5)

-0.15

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

2.80

极化表面积

57.53

极化性

14.90

摩尔折射率

40.34

LOG S

-1.38

数据来源

名称和标识

IUPAC标准名

2-hydroxy-3-methylbenzoic acid

别名

3-Methylsalicylic acid邻甲基水杨酸2-Hydroxy-3-methylbenzoic acido-Cresotic acid3-甲基水杨酸2-羟基-3-甲基苯甲酸3-Methylsalicylic acid2,3-Cresotic Acid3-Methyl Salicylic Acidβ-Cresotinic AcidHydroxytoluic AcidNSC 50796o-Homosalicylic AcidNSC 17561o-Cresotinic AcidNSC 1772o-Cresotinic acidHomosalicylic acid2-Hydroxy-3-methylbenzoic acido-Cresotic acid3-Methylsalicylsaeure2,3-Cresotinic acid2-Hydroxy-m-toluic acidbeta-Cresotinic acid3-MSHydroxytoluylsaeureCresotinic acid

名称和标识

数据登录号

CAS号

MDL号

Beilstein号

EC号

PubChem SID

2485019124882049162035843121269882