chempirical

2-Isocyanatobenzonitrile

C8H4N2OCAS 42066-86-4144.13 g/mol

Open in Covalent MOL file
NNO
IsocyanateNitrile

Properties

Molecular formula
C8H4N2O
Molar mass
144.13 g/mol
Exact mass
144.0324 Da
logP
1.53Crippen estimate
Polar surface area
53.2 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
1

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
42066-86-4
SMILES
C1=CC=C(C(=C1)C#N)N=C=O
InChIKey
FQLNVWAFXQUXGW-UHFFFAOYSA-N
InChI
InChI=1S/C8H4N2O/c9-5-7-3-1-2-4-8(7)10-6-11/h1-4H

Weigh it out

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Names and synonyms

1 names
  • 2-Cyanophenyl isocyanate

Work with 2-Isocyanatobenzonitrile

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-Bromophenyl isocyanate1592-00-353 % similar 1,5-Naphthalene diisocyanate3173-72-652 % similar 1-Iodo-2-isocyanatobenzene128255-31-252 % similar 2-Fluorophenyl isocyanate16744-98-252 % similar 2-Chlorophenyl isocyanate3320-83-052 % similar 2-Methylphenyl isocyanate614-68-652 % similar 2-Biphenyl isocyanate17337-13-250 % similar 1-Naphthyl isocyanate86-84-050 % similar

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

Same formula

3-Isocyanatobenzonitrile16413-26-6 4-Hydroxybenzene-1,2-dicarbonitrile30757-50-7 4-Cyanophenyl isocyanate40465-45-0

Elsewhere

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