CAS 100-19-6|4-Acetylnitrobenzene|1-(4-nitrophenyl)ethan-1-one|p-nitrobenzoyl|4'-Nitroacetophenone 98%|1-(4-nitrophenyl)ethanone|PNAP|1-(4-Nitrophenyl)ethan-1-one|4′-Nitroacetophenone|4′-硝基苯乙...

General Information

Structure

Molecular Formula

C₈H₇NO₃

Molecular Mass

165.14608

Exact Mass

165.04259309

Charge

InChI

InChI=1S/C8H7NO3/c1-6(10)7-2-4-8(5-3-7)9(11)12/h2-5H,1H3

InChIKey

YQYGPGKTNQNXMH-UHFFFAOYSA-N

Canonic Smiles

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

Isomeric Smiles

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

Calculated Properties

JChem

LogD (pH = 7.4)

1.47

LogD (pH = 5.5)

1.47

Log P

1.47

Rotatable Bonds

H Donor

H Acceptors

Lipinski's Rule of Five

true

Acid pKa

15.56

Polar Surface Area

60.21

Polarizability

15.55

Molar Refractivity

42.78

LOG S

-2.49

Data Source

Names and Identifiers

IUPAC name

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

Synonyms

4-Acetylnitrobenzene4'-Nitroacetophenone 98%1-(4-nitrophenyl)ethanone1-(4-Nitrophenyl)ethan-1-one4′-硝基苯乙酮4′-Nitroacetophenone4'-硝基苯乙酮4'-Nitroacetophenone4'-NitroacetophenoneParanitroacetophenoneMethyl-p-nitrophenyl ketonep-Nitrophenyl methyl ketonep-Acetylnitrobenzenep-Nitroacetophenone4-nitroacetophenone4-nitrophenylacetoaldehyde4-Nitroacetophenone

IUPAC Traditional name

p-nitrobenzoyl PNAP

Names and Identifiers

Registration numbers

MDL Number

CAS Number

EC Number

Beilstein Number