chempirical

4-Benzylphenylacetonitrile

C15H13NCAS 101096-72-4207.28 g/mol

Open in Covalent MOL file
N
Nitrile

Properties

Molecular formula
C15H13N
Molar mass
207.28 g/mol
Exact mass
207.1048 Da
logP
3.34Crippen estimate
Polar surface area
23.8 Ų
H-bond donors / acceptors
0 / 1
Rotatable bonds
3

Hazards

Danger
Acute Toxic (GHS06)Irritant (GHS07)

Aggregated from 5 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
101096-72-4
SMILES
C1=CC=C(C=C1)CC2=CC=C(C=C2)CC#N
InChIKey
RNZDBGKQDKFAPR-UHFFFAOYSA-N
InChI
InChI=1S/C15H13N/c16-11-10-13-6-8-15(9-7-13)12-14-4-2-1-3-5-14/h1-9H,10,12H2

Weigh it out

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

Work with 4-Benzylphenylacetonitrile

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

1,4-Benzenediacetonitrile622-75-371 % similar 1,3-Benzenediacetonitrile626-22-260 % similar 4-(Phenylmethoxy)benzeneacetonitrile838-96-060 % similar Diphenylmethane101-81-557 % similar (4-Chlorophenyl)acetonitrile140-53-456 % similar 4-Hydroxybenzyl cyanide14191-95-856 % similar (4-Bromophenyl)acetonitrile16532-79-956 % similar 4-Methylphenylacetonitrile2947-61-756 % similar

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

Same formula

β-Phenylbenzenepropanenitrile2286-54-6 1-Benzylindole3377-71-7 1-Methyl-2-phenylindole3558-24-5 α-Methyl-α-phenylbenzeneacetonitrile5558-67-8 4-Ethyl-4′-cyanobiphenyl58743-75-2

Elsewhere

PubChem CAS Common Chemistry NIST WebBook