chempirical

1,3-Benzenediacetonitrile

C10H8N2CAS 626-22-2156.19 g/mol

Open in Covalent MOL file
NN
Nitrile

Properties

Molecular formula
C10H8N2
Molar mass
156.19 g/mol
Exact mass
156.0687 Da
Melting point
27 °C
logP
1.82Crippen estimate
Polar surface area
47.6 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
2

Identifiers

CAS number
626-22-2
SMILES
N#CCc1cccc(CC#N)c1
InChIKey
GRPFZJNUYXIVSL-UHFFFAOYSA-N
InChI
InChI=1S/C10H8N2/c11-6-4-9-2-1-3-10(8-9)5-7-12/h1-3,8H,4-5H2

Weigh it out

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

Names and synonyms

9 names
  • m-Benzenediacetonitrile
  • m-Phenylenediacetonitrile
  • m-Bis(cyanomethyl)benzene
  • m-Phenylenebisacetonitrile
  • 1,3-Phenylenediacetonitrile
  • NSC 77095
  • m-Xylylene dicyanide
  • 1,3-Bis-(cyanomethyl)-benzene
  • 2-[3-(Cyanomethyl)phenyl]acetonitrile

Work with 1,3-Benzenediacetonitrile

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-Chlorobenzeneacetonitrile1529-41-572 % similar 3-Fluorobenzeneacetonitrile501-00-872 % similar Benzyl cyanide140-29-471 % similar (3-Methylphenyl)acetonitrile2947-60-669 % similar (3-Bromophenyl)acetonitrile31938-07-569 % similar (3-Phenoxyphenyl)acetonitrile51632-29-264 % similar (3-Methoxyphenyl)acetonitrile19924-43-762 % similar [3-(Trifluoromethyl)phenyl]acetonitrile2338-76-362 % similar

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

Same formula

2,2′-Bipyridine366-18-7 4,4'-Bipyridine553-26-4 2,4′-Bipyridine581-47-5 2,3′-Bipyridine581-50-0 1,2-Benzenediacetonitrile613-73-0 1,4-Benzenediacetonitrile622-75-3 Indole-3-acetonitrile771-51-7

Elsewhere

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