1-(3,5-Dinitrophenyl)ethanone

C8H6N2O5CAS 14401-75-3210.14 g/mol

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KetoneNitro

Properties

Molecular formula
C8H6N2O5
Molar mass
210.14 g/mol
Exact mass
210.0277 Da
Melting point
74–76 °C
logP
1.71Crippen estimate
Polar surface area
103.3 Ų
H-bond donors / acceptors
0 / 5
Rotatable bonds
3

Hazards

Danger
Corrosive (GHS05)Irritant (GHS07)

Aggregated from 39 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264+P265, P272, P280, P302+P352, P305+P354+P338, P317, P321, P333+P317, P362+P364, P501

Identifiers

CAS number
14401-75-3
SMILES
CC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIKey
WGJQPJOLPLYFJH-UHFFFAOYSA-N
InChI
InChI=1S/C8H6N2O5/c1-5(11)6-2-7(9(12)13)4-8(3-6)10(14)15/h2-4H,1H3

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Names and synonyms

5 names
  • Ethanone, 1-(3,5-dinitrophenyl)-
  • Acetophenone, 3′,5′-dinitro-
  • 3,5-Dinitroacetophenone
  • 3′,5′-Dinitroacetophenone
  • NSC 87635

Work with 1-(3,5-Dinitrophenyl)ethanone

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′-Nitroacetophenone121-89-170 % similar P-Nitroacetophenone100-19-668 % similar 1,3,5-Trinitrobenzene99-35-458 % similar 3,5-Dinitrobenzoyl chloride99-33-258 % similar 3,5-Dinitrobenzoic acid99-34-358 % similar Methyl 3,5-dinitrobenzoate2702-58-157 % similar 4-Acetyl-4'-nitrodiphenyl ether75919-92-557 % similar 3,5-Dinitrobenzamide121-81-353 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-((4-Nitrophenyl)amino)-2-oxoacetic acid103-94-6

Elsewhere

PubChem CAS Common Chemistry NIST WebBook