CAS 579-07-7|1,2-propanedione, 1-phenyl-|1-phenylpropane-1,2-dione|1-PHENYL-1,2-PROPANEDIONE|1-苯基-1,2-丙二酮|Acetyl benzoyl|1-Phenyl-1,2-propanedione|乙酰苯甲酰|acetyl benzoyl|1-phenylpropane-1,2-...

基本信息

化学结构

分子式

C₉H₈O₂

分子量

148.15862

精确质量

148.0524295

电荷

InChI

InChI=1S/C9H8O2/c1-7(10)9(11)8-5-3-2-4-6-8/h2-6H,1H3

InChIKey

BVQVLAIMHVDZEL-UHFFFAOYSA-N

Canonic Smiles

O=C(c1ccccc1)C(=O)C

Isomeric Smiles

CC(=O)C(=O)c1ccccc1

计算属性

JChem

LogD (pH = 7.4)

1.82

LogD (pH = 5.5)

1.82

Log P

1.82

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

16.92

极化表面积

34.14

极化性

15.23

摩尔折射率

41.81

LOG S

-2.18

数据来源

名称和标识

IUPAC传统名

1,2-propanedione, 1-phenyl- acetyl benzoyl

IUPAC标准名

1-phenylpropane-1,2-dione

别名

1-PHENYL-1,2-PROPANEDIONE1-苯基-1,2-丙二酮Acetyl benzoyl1-Phenyl-1,2-propanedione乙酰苯甲酰1-phenylpropane-1,2-dioneBenzoylacetyl1-phenyl-1,2-propanedione1-phenyl-1,2-dioxopropanePyruvophenone3-Phenyl-2,3-propanedioneAcetyl benzoylAcetylbenzoyl1-Phenyl-1,2-propanedione1-phenyl-1,2-propanedioneMethyl phenyl glyoxalMethyl phenyl diketonePhenyl methyl diketonePhenylmethyldiketoneBenzoyl methyl ketoneMethylphenylglyoxal

名称和标识

数据登录号

CAS号

579-07-7

MDL号

MFCD00008755

EC号

209-435-2

PubChem SID

2485336216209164724901567135610848

Flavis Number

7.079