chempirical

1,2-Benzenediacetonitrile

C10H8N2CAS 613-73-0156.19 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
58–59 °C
Boiling point
74 °C (at 0.7 Torr)
logP
1.82Crippen estimate
Polar surface area
47.6 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
2

Identifiers

CAS number
613-73-0
SMILES
N#CCc1ccccc1CC#N
InChIKey
FWPFXBANOKKNBR-UHFFFAOYSA-N
InChI
InChI=1S/C10H8N2/c11-7-5-9-3-1-2-4-10(9)6-8-12/h1-4H,5-6H2

Weigh it out

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

Names and synonyms

11 names
  • o-Benzenediacetonitrile
  • o-Bis(cyanomethyl)benzene
  • o-Xylylene dicyanide
  • 1,2-Bis(cyanomethyl)benzene
  • (2-(Cyanomethyl)phenyl)acetonitrile
  • α,α′-Dicyano-o-xylene
  • 1,2-Phenylenediacetonitrile
  • NSC 5170
  • o-Phenylenediacetonitrile
  • 2,2′-(1,2-Phenylene)-diacetonitrile
  • 2-[2-(Cyanomethyl)phenyl]acetonitrile

Work with 1,2-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

2-Methylphenylacetonitrile22364-68-765 % similar 2-Aminobenzeneacetonitrile2973-50-465 % similar 2-Fluorobenzeneacetonitrile326-62-565 % similar 2-Cyanobenzeneacetonitrile3759-28-265 % similar 1-Naphthaleneacetonitrile132-75-263 % similar 2-(Trifluoromethyl)benzeneacetonitrile3038-47-960 % similar 2-Methoxybenzeneacetonitrile7035-03-258 % similar Benzyl cyanide140-29-457 % 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 1,4-Benzenediacetonitrile622-75-3 1,3-Benzenediacetonitrile626-22-2 Indole-3-acetonitrile771-51-7

Elsewhere

PubChem CAS Common Chemistry NIST WebBook