chempirical

3-Nitrophenylacetonitrile

C8H6N2O2CAS 621-50-1162.15 g/mol

Open in Covalent MOL file
NN+OO−
NitrileNitro

Properties

Molecular formula
C8H6N2O2
Molar mass
162.15 g/mol
Exact mass
162.0429 Da
Melting point
63 °C
Boiling point
160–165 °C (at 3 Torr)
logP
1.66Crippen estimate
Polar surface area
66.9 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
2

Hazards

Warning
Irritant (GHS07)

Aggregated from 40 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, P501

Identifiers

CAS number
621-50-1
SMILES
N#CCc1cccc([N+](=O)[O-])c1
InChIKey
WAVKEPUFQMUGBP-UHFFFAOYSA-N
InChI
InChI=1S/C8H6N2O2/c9-5-4-7-2-1-3-8(6-7)10(11)12/h1-3,6H,4H2

Weigh it out

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Names and synonyms

9 names
  • (3-Nitrophenyl)acetonitrile
  • Benzeneacetonitrile, 3-nitro-
  • Acetonitrile, (m-nitrophenyl)-
  • 3-Nitrobenzeneacetonitrile
  • (m-Nitrophenyl)acetonitrile
  • 3-Nitrobenzyl cyanide
  • m-Nitrobenzyl cyanide
  • NSC 91037
  • 2-(3-Nitrophenyl)acetonitrile

Work with 3-Nitrophenylacetonitrile

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-Nitrophenylacetonitrile555-21-566 % similar 3-Nitrobenzyl bromide3958-57-459 % similar Alpha-Chloro-m-nitrotoluene619-23-859 % similar 3-Nitrobenzyl alcohol619-25-059 % similar 1,3-Benzenediacetonitrile626-22-256 % similar 1,3-Dinitrobenzene99-65-056 % similar 3-Nitrobenzonitrile619-24-955 % similar (3-Nitrobenzyl)methylamine19499-61-755 % similar

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

Same formula

Pyrazolo[1,5-A]pyridine-5-carboxylic acid104468-87-3 3-(5-Azaindole)carboxylic acid119248-43-0 N-Phenylsydnone120-06-9 Imidazo[1,2-A]pyridine-8-carboxylic acid133427-08-4 1H-Pyrrolo[2,3-B]pyridine-2-carboxylic acid136818-50-3 Imidazo(1,2-a)pyridine-6-carboxylic acid139022-25-6 2,3-Dihydro-1,4-phthalazinedione1445-69-8 1H-Pyrrolo(2,3-b)pyridine-3-carboxylic acid156270-06-3

Elsewhere

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