chempirical

1,4-Benzenediacetonitrile

C10H8N2CAS 622-75-3156.19 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
222 °C
Boiling point
85 °C (at 12 Torr)
logP
1.82Crippen estimate
Polar surface area
47.6 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
2

Identifiers

CAS number
622-75-3
SMILES
N#CCc1ccc(CC#N)cc1
InChIKey
FUQCKESKNZBNOG-UHFFFAOYSA-N
InChI
InChI=1S/C10H8N2/c11-7-5-9-1-2-10(4-3-9)6-8-12/h1-4H,5-6H2

Weigh it out

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Names and synonyms

15 names · show all
  • p-Benzenediacetonitrile
  • p-Xylylene dicyanide
  • p-Phenylenediacetonitrile
  • p-Bis(cyanomethyl)benzene
  • p-(Cyanomethyl)benzyl cyanide
  • 1,4-Bis(cyanomethyl)benzene
  • p-Xylylenedinitrile
  • 7,8-Dicyano-p-xylene
  • 1,4-Phenylenediacetonitrile
  • 1,4-Phenyldiacetonitrile
  • NSC 513731
  • 4-Cyanomethylphenylacetonitrile
  • 2,2′-(1,4-Phenylene) diacetonitrile
  • 1,4-Di(cyanomethyl)benzene
  • 2-[4-(Cyanomethyl)phenyl]acetonitrile

Work with 1,4-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

Benzyl cyanide140-29-478 % similar 4-Benzylphenylacetonitrile101096-72-471 % similar (4-Chlorophenyl)acetonitrile140-53-471 % similar 4-Hydroxybenzyl cyanide14191-95-871 % similar 4-Methylphenylacetonitrile2947-61-771 % similar 4-Aminobenzeneacetonitrile3544-25-071 % similar 4-Fluorobenzeneacetonitrile459-22-371 % similar 4-Cyanophenylacetonitrile876-31-371 % 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 1,3-Benzenediacetonitrile626-22-2 Indole-3-acetonitrile771-51-7

Elsewhere

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