CAS 2227-64-7|2-Bromo-3'-nitroacetophenone|2-bromo-1-(3-nitrophenyl)ethanone|3-Nitrophenacyl bromide|2-Bromo-1-(3-nitrophenyl)ethan-1-one|2-bromo-1-(3-nitrophenyl)ethan-1-one|2-Bromo-3′-nitroacetop...

General Information

Structure

Molecular Formula

C₈H₆BrNO₃

Molecular Mass

244.04214

Exact Mass

242.95310506

Charge

InChI

InChI=1S/C8H6BrNO3/c9-5-8(11)6-2-1-3-7(4-6)10(12)13/h1-4H,5H2

InChIKey

GZHPNIQBPGUSSX-UHFFFAOYSA-N

Canonic Smiles

BrCC(=O)c1cccc(c1)[N+](=O)[O-]

Isomeric Smiles

[N+](=O)(c1cccc(c1)C(=O)CBr)[O-]

Calculated Properties

JChem

Acid pKa

14.964666

H Acceptors

H Donor

LogD (pH = 5.5)

2.1937165

LogD (pH = 7.4)

2.1937165

Log P

2.1937165

Molar Refractivity

50.518

Polarizability

18.868887

Polar Surface Area

60.21

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

Synonyms

2-Bromo-3'-nitroacetophenone3-Nitrophenacyl bromide2-Bromo-1-(3-nitrophenyl)ethan-1-one2-Bromo-3′-nitroacetophenone2-溴-3′-硝基苯乙酮3′-Nitrophenacyl bromide2-Bromo-3'-nitroacetophenone2-BROMO-3'-NITROACETOPHENONE2-溴-3'-硝基苯乙酮alpha-Bromo-3-nitroacetophenone3-Nitrophenacyl bromide

IUPAC Traditional name

2-bromo-1-(3-nitrophenyl)ethanone

IUPAC name

2-bromo-1-(3-nitrophenyl)ethan-1-one

Names and Identifiers

Registration numbers

CAS Number

2227-64-7

EC Number

218-764-0

MDL Number

MFCD00024512