chempirical

3′-Nitropropiophenone

C9H9NO3CAS 17408-16-1179.17 g/mol

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Properties

Molecular formula
C9H9NO3
Molar mass
179.17 g/mol
Exact mass
179.0582 Da
Melting point
100–101 °C
logP
2.19Crippen estimate
Polar surface area
60.2 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
3

Hazards

Warning
Irritant (GHS07)

Aggregated from the 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
17408-16-1
SMILES
CCC(=O)c1cccc([N+](=O)[O-])c1
InChIKey
VSPOTMOYDHRALZ-UHFFFAOYSA-N
InChI
InChI=1S/C9H9NO3/c1-2-9(11)7-4-3-5-8(6-7)10(12)13/h3-6H,2H2,1H3

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Names and synonyms

6 names
  • 3'-Nitropropiophenone
  • 1-(3-Nitrophenyl)-1-propanone
  • 1-Propanone, 1-(3-nitrophenyl)-
  • m-Nitropropiophenone
  • NSC 142328
  • Propiophenone, 3′-nitro-

Work with 3′-Nitropropiophenone

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

3'-Nitrobutyrophenone50766-86-474 % similar 3-Nitrophenacyl bromide2227-64-769 % similar Ethyl 3-nitro-β-oxobenzenepropanoate52119-38-764 % similar 3-Nitrophenacylamine hydrochloride36765-84-164 % similar 3,3′-Dinitrobenzophenone21222-05-962 % similar 3′-Nitroacetophenone121-89-162 % similar Ethyl m-nitrobenzoate618-98-460 % similar 3-Nitrobenzoyl bromide13277-62-859 % 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 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 1-Methoxy-4-(2-nitroethenyl)benzene3179-10-0

Elsewhere

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