chempirical

4-Methylphthalonitrile

C9H6N2CAS 63089-50-9142.16 g/mol

Open in Covalent MOL file
NN
Nitrile

Properties

Molecular formula
C9H6N2
Molar mass
142.16 g/mol
Exact mass
142.0531 Da
logP
1.74Crippen estimate
Polar surface area
47.6 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
0

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
63089-50-9
SMILES
CC1=CC(=C(C=C1)C#N)C#N
InChIKey
MDXGRFMFORMPGT-UHFFFAOYSA-N
InChI
InChI=1S/C9H6N2/c1-7-2-3-8(5-10)9(4-7)6-11/h2-4H,1H3

Weigh it out

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

Work with 4-Methylphthalonitrile

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

2,5-Dimethylbenzonitrile13730-09-172 % similar 2,4-Dimethylbenzonitrile21789-36-669 % similar 2-Amino-4-methylbenzonitrile26830-96-664 % similar 2-Bromo-4-methylbenzonitrile42872-73-164 % similar 2-Bromo-5-methylbenzonitrile42872-83-364 % similar 2-Amino-5-methylbenzonitrile5925-93-964 % similar 2-Fluoro-5-methylbenzonitrile64113-84-464 % similar 2-Fluoro-4-methylbenzonitrile85070-67-364 % similar

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

Same formula

Indole-5-carbonitrile15861-24-2 1H-Indole-6-carbonitrile15861-36-6 4-Cyanoindole16136-52-0 2-Cyanobenzeneacetonitrile3759-28-2 5-Methylisophthalonitrile39718-07-5 3-Cyanoindole5457-28-3 4-Cyanophenylacetonitrile876-31-3

Elsewhere

PubChem CAS Common Chemistry NIST WebBook