1-(4-Nitrophenyl)propan-2-one

C9H9NO3CAS 5332-96-7179.17 g/mol

Open in Covalent MOL file
ON+OO−
KetoneNitro

Properties

Molecular formula
C9H9NO3
Molar mass
179.17 g/mol
Exact mass
179.0582 Da
logP
1.73Crippen estimate
Polar surface area
60.2 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
3

Hazards

Warning
Irritant (GHS07)

Aggregated from 6 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
5332-96-7
SMILES
CC(=O)CC1=CC=C(C=C1)[N+](=O)[O-]
InChIKey
GEWWCWZGHNIUBW-UHFFFAOYSA-N
InChI
InChI=1S/C9H9NO3/c1-7(11)6-8-2-4-9(5-3-8)10(12)13/h2-5H,6H2,1H3

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

1 names
  • 4-Nitrophenylacetone

Work with 1-(4-Nitrophenyl)propan-2-one

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

(4-Nitrophenyl)acetic acid104-03-061 % similar (4-Nitrophenyl)methyl 3-oxobutanoate61312-84-361 % similar 1,2-Bis(4-nitrophenyl)ethane736-30-158 % similar Ethyl p-nitrophenylacetate5445-26-157 % similar p-Nitrobenzylacetate619-90-956 % similar N-Acetyl-2-(4-nitrophenyl)ethylamine6270-07-156 % similar 1-Ethyl-4-nitrobenzene100-12-956 % similar 1-(4-Methylphenyl)propan-2-one2096-86-853 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

N-1,3-Benzodioxol-5-ylacetamide13067-19-1 Methyl 2-acetylpyridine-4-carboxylate138715-82-9 (4-(Hydroxyimino)methyl)-2-methylbenzoic acid1437051-93-8 3-(4-Nitrophenyl)-2-propen-1-ol1504-63-8 3′-Nitropropiophenone17408-16-1 3a,4,7,7a-Tetrahydro-2-hydroxy-4,7-methano-1H-isoindole-1,3(2H)-dione21715-90-2 1-(6-Amino-1,3-benzodioxol-5-yl)ethanone28657-75-2 1-Methoxy-3-(2-nitrovinyl)benzene3179-09-7

Elsewhere

PubChem CAS Common Chemistry NIST WebBook