CAS 99-81-0|2-bromo-1-(4-nitrophenyl)ethan-1-one|2-bromo-1-(4-nitrophenyl)ethanone|2-bromo-1-(4-nitrophenyl)ethan-1-one|4-Nitrophenacyl bromide|α-BROMO-p-NITROACETOPHENONE|2-Bromo-1-(4-nitroph...

General Information

Structure

Molecular Formula

C₈H₆BrNO₃

Molecular Mass

244.04214

Exact Mass

242.95310506

Charge

InChI

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

InChIKey

MBUPVGIGAMCMBT-UHFFFAOYSA-N

Canonic Smiles

BrCC(=O)c1ccc(cc1)[N+](=O)[O-]

Isomeric Smiles

C(C(=O)c1ccc(cc1)[N+](=O)[O-])Br

Calculated Properties

JChem

Acid pKa

14.962313

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

18.86918

Polar Surface Area

60.21

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

IUPAC name

2-bromo-1-(4-nitrophenyl)ethan-1-one

IUPAC Traditional name

2-bromo-1-(4-nitrophenyl)ethanone

Synonyms

2-bromo-1-(4-nitrophenyl)ethan-1-one4-Nitrophenacyl bromideα-BROMO-p-NITROACETOPHENONE2-Bromo-1-(4-nitrophenyl)ethan-1-one2-Bromo-4′-nitroacetophenoneω-Bromo-4-nitroacetophenone4-Nitrophenacyl bromideω-溴-4-硝基苯乙酮2-溴-4′-硝基苯乙酮2-Bromo-4'-nitroacetophenonealpha-Bromo-4-nitroacetophenone2-溴-4'-硝基苯乙酮2-Bromo-4'-nitroacetophenone2-BroMo-1-(4-nitrophenyl)ethanone

Names and Identifiers

Registration numbers

PubChem SID

2485059324854745160971203

CAS Number

MDL Number

EC Number

Beilstein Number