CAS 4592-94-3|3-(4-bromophenyl)-3-oxopropanenitrile|3-(4-Bromophenyl)-3-oxopropanenitrile|3-(4-bromophenyl)-3-oxopropanenitrile|4-Bromobenzoylacetonitrile|3-(4-Bromophenyl)-3-oxopropanenitrile|4-溴-...

General Information

Structure

Molecular Formula

C₉H₆BrNO

Molecular Mass

224.05404

Exact Mass

222.96327582

Charge

InChI

InChI=1S/C9H6BrNO/c10-8-3-1-7(2-4-8)9(12)5-6-11/h1-4H,5H2

InChIKey

HSNWUXWZCSDJPL-UHFFFAOYSA-N

Canonic Smiles

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

Isomeric Smiles

c1cc(ccc1Br)C(=O)CC#N

Calculated Properties

JChem

Acid pKa

8.712443

H Acceptors

H Donor

LogD (pH = 5.5)

2.2495573

LogD (pH = 7.4)

2.229191

Log P

2.2498233

Molar Refractivity

49.407

Polarizability

18.59569

Polar Surface Area

40.86

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

IUPAC Traditional name

3-(4-bromophenyl)-3-oxopropanenitrile

Synonyms

3-(4-Bromophenyl)-3-oxopropanenitrile4-Bromobenzoylacetonitrile3-(4-Bromophenyl)-3-oxopropanenitrile4-溴-β-氧代-苯丙腈3-(4-溴苯基)-3-氧代丙腈p-Bromobenzoylacetonitrile(4-Bromobenzoyl)acetonitrile对溴苯甲酰乙腈(4-溴苯甲酰)乙腈4-Bromo-β-oxo-benzenepropanenitrile

IUPAC name

3-(4-bromophenyl)-3-oxopropanenitrile

Names and Identifiers

Registration numbers

MDL Number

CAS Number

PubChem SID

PubChem CID