Phenoxyacetonitrile

C8H7NOCAS 3598-14-9133.15 g/mol

Open in Covalent MOL file
ON
EtherNitrile

Properties

Molecular formula
C8H7NO
Molar mass
133.15 g/mol
Exact mass
133.0528 Da
logP
1.59Crippen estimate
Polar surface area
33.0 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
2

Hazards

Warning
Irritant (GHS07)

Aggregated from 45 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, P501

Identifiers

CAS number
3598-14-9
SMILES
C1=CC=C(C=C1)OCC#N
InChIKey
VLLSCJFPVSQXDM-UHFFFAOYSA-N
InChI
InChI=1S/C8H7NO/c9-6-7-10-8-4-2-1-3-5-8/h1-5H,7H2

Weigh it out

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

Work with Phenoxyacetonitrile

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

4-Methoxyphenoxyacetonitrile22446-12-463 % similar 2-(4-Methylphenoxy)acetonitrile33901-44-963 % similar 2-(4-Chlorophenoxy)acetonitrile3598-13-863 % similar 2-(3-Chlorophenoxy)acetonitrile43111-32-662 % similar 1,6-Diphenoxy-2,4-hexadiyne30980-37-160 % similar (2-Propyn-1-yloxy)benzene13610-02-158 % similar 2-(4-Formylphenoxy)acetonitrile385383-45-957 % similar 3-(Trifluoromethyl)phenoxyacetonitrile2145-31-555 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

(+)-Mandelonitrile10020-96-9 5-Methylbenzoxazole10531-78-9 4-Hydroxybenzyl cyanide14191-95-8 3-Methoxybenzonitrile1527-89-5 5-Hydroxyindole1953-54-4 7-Hydroxyindole2380-84-9 6-Hydroxyindole2380-86-1 1H-Indol-4-ol2380-94-1

Elsewhere

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