chempirical

Phenylnitromethane

C7H7NO2CAS 622-42-4137.14 g/mol

Open in Covalent MOL file
N+OO−
Nitro

Properties

Molecular formula
C7H7NO2
Molar mass
137.14 g/mol
Exact mass
137.0477 Da
logP
1.46Crippen estimate
Polar surface area
43.1 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
2

Hazards

Danger
Acute Toxic (GHS06)

Aggregated from 41 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P270, P301+P316, P321, P330, P405, P501

Identifiers

CAS number
622-42-4
SMILES
C1=CC=C(C=C1)C[N+](=O)[O-]
InChIKey
VLZLOWPYUQHHCG-UHFFFAOYSA-N
InChI
InChI=1S/C7H7NO2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2

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Names and synonyms

14 names · show all
  • Nitromethylbenzene
  • (Nitromethyl)benzene
  • Benzene, (nitromethyl)-
  • Alpha-Nitrotoluene
  • Nitrophenylmethane
  • .Alpha.-Nitrotoluene
  • Toluene, .alpha.-nitro-
  • Nitromethyl-benzene
  • Toluene, alpha-nitro-
  • 1-(Nitromethyl)benzene
  • a-Nitrotoluene
  • Phenylnitromethan
  • Nitromethyl benzene
  • Alpha-Nitrotoluene, AldrichCPR

Reactions

Work with Phenylnitromethane

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

Nitrobenzene98-95-339 % similar Bibenzyl103-29-739 % similar 4-Nitro-1,1'-biphenyl92-93-339 % similar Diphenylmethane101-81-538 % similar 1,3-Diphenylpropane1081-75-038 % similar 2-Nitrobiphenyl86-00-036 % similar 1,2-Dinitrobenzene528-29-036 % similar P-Benzylbiphenyl613-42-336 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

Anthranilic acid118-92-3 Benzodioxol-5-amine14268-66-7 4-Aminobenzoic acid150-13-0 3-Acetoxypyridine17747-43-2 5-Methoxypicolinaldehyde22187-96-8 Methyl picolinate2459-07-6 Methyl isonicotinate2459-09-8 4-Pyridineacetic acid28356-58-3

Elsewhere

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