CAS 4640-66-8|3-(4-chlorophenyl)-3-oxopropanenitrile|4-Chlorobenzoylacetonitrile|3-(4-chlorophenyl)-3-oxopropanenitrile|3-(4-Chlorophenyl)-3-oxopropanenitrile|3-(4-chlorophenyl)-3-oxopropanenitrile|...

General Information

Structure

Molecular Formula

C₉H₆ClNO

Molecular Mass

179.60304

Exact Mass

179.0137915

Charge

InChI

InChI=1S/C9H6ClNO/c10-8-3-1-7(2-4-8)9(12)5-6-11/h1-4H,5H2

InChIKey

JYOUFPNYTOFCSJ-UHFFFAOYSA-N

Canonic Smiles

N#CCC(=O)c1ccc(cc1)Cl

Isomeric Smiles

c1c(ccc(c1)C(=O)CC#N)Cl

Calculated Properties

JChem

Acid pKa

8.710724

H Acceptors

H Donor

LogD (pH = 5.5)

2.0848484

LogD (pH = 7.4)

2.0644033

Log P

2.0851154

Molar Refractivity

46.589

Polarizability

17.634995

Polar Surface Area

40.86

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

IUPAC name

3-(4-chlorophenyl)-3-oxopropanenitrile

Synonyms

4-Chlorobenzoylacetonitrile3-(4-Chlorophenyl)-3-oxopropanenitrile3-(4-chlorophenyl)-3-oxopropanenitrile4-Chloro-β-oxo-benzenepropanenitrilep-Chloro-2-cyanoacetophenonep-Chlorophenacyl Cyanide3-Oxo-3-(4-chlorophenyl)propionitrile4-Chlorobenzoylacetonitrile4-氯苯甲酰乙腈4-Chlorophenacylcyanide

IUPAC Traditional name

3-(4-chlorophenyl)-3-oxopropanenitrile

Names and Identifiers

Registration numbers

MDL Number

CAS Number

PubChem SID

Beilstein Number