chempirical

3-Ethylbenzonitrile

C9H9NCAS 34136-57-7131.18 g/mol

Open in Covalent MOL file
N
Nitrile

Properties

Molecular formula
C9H9N
Molar mass
131.18 g/mol
Exact mass
131.0735 Da
logP
2.12Crippen estimate
Polar surface area
23.8 Ų
H-bond donors / acceptors
0 / 1
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
34136-57-7
SMILES
CCC1=CC(=CC=C1)C#N
InChIKey
WEDBHNMGFLTQNC-UHFFFAOYSA-N
InChI
InChI=1S/C9H9N/c1-2-8-4-3-5-9(6-8)7-10/h3-6H,2H2,1H3

Weigh it out

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

Names and synonyms

1 names
  • Benzonitrile, 3-ethyl-

Work with 3-Ethylbenzonitrile

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-(Hydroxymethyl)benzonitrile874-97-563 % similar 3-Cyanobenzyl bromide28188-41-261 % similar 3-(Chloromethyl)benzonitrile64407-07-461 % similar 4-Ethylbenzonitrile25309-65-359 % similar 1,3-Diethylbenzene141-93-558 % similar Isophthalonitrile626-17-558 % similar 4-Ethyl-4′-cyanobiphenyl58743-75-253 % similar 3-Ethylphenol620-17-752 % similar

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

Same formula

2,5-Dimethylbenzonitrile13730-09-1 4-Methylindole16096-32-5 (1-Isocyanoethyl)benzene17329-20-3 2-Phenylpropionitrile1823-91-2 2,4-Dimethylbenzonitrile21789-36-6 2-Methylphenylacetonitrile22364-68-7 3,5-Dimethylbenzonitrile22445-42-7 3,4-Dimethylbenzonitrile22884-95-3

Elsewhere

PubChem CAS Common Chemistry NIST WebBook