2-Methoxybenzeneacetonitrile

C₉H₉NOCAS 7035-03-2147.18 g/mol

Open in Covalent MOL file

Ether Nitrile

Properties

Molecular formula: C₉H₉NO
Molar mass: 147.18 g/mol
Exact mass: 147.0684 Da
Melting point: 69.8 °C
Boiling point: 114 °C (at 3 Torr)
logP: 1.76Crippen estimate
Polar surface area: 33.0 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 2

Hazards

Danger

H301 Toxic if swallowed71.4% of notifiers
H302 Harmful if swallowed14.3% of notifiers
H312 Harmful in contact with skin14.3% of notifiers
H315 Causes skin irritation14.3% of notifiers
H319 Causes serious eye irritation28.6% of notifiers
H332 Harmful if inhaled14.3% of notifiers
H335 May cause respiratory irritation14.3% of notifiers
H412 Harmful to aquatic life with long lasting effects71.4% of notifiers

Aggregated from 7 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P273, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

7035-03-2

SMILES

COc1ccccc1CC#N

InChIKey

DWJKILXTMUGXOU-UHFFFAOYSA-N

InChI

InChI=1S/C9H9NO/c1-11-9-5-3-2-4-8(9)6-7-10/h2-5H,6H2,1H3

Weigh it out

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

Names and synonyms

9 names

Benzeneacetonitrile, 2-methoxy-
Acetonitrile, (o-methoxyphenyl)-
o-Methoxyphenylacetonitrile
2-Methoxyphenylacetonitrile
2-Methoxybenzyl cyanide
o-Methoxybenzyl cyanide
2-(o-Methoxyphenyl)acetonitrile
2-(2-Methoxyphenyl)acetonitrile
(2-Methoxyphenyl)acetonitrile

Work with 2-Methoxybenzeneacetonitrile

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-Hydroxy-3-methoxyphenylacetonitrile42973-56-870 % similar 2,5-Dimethoxyphenylacetonitrile18086-24-364 % similar 2-Phenoxyphenylacetonitrile25562-98-559 % similar o-Phenylenediacetonitrile613-23-058 % similar 1,2-Benzenediacetonitrile613-73-058 % similar 3,4-Dimethoxybenzeneacetonitrile93-17-458 % similar 2-Triflnoromethoxybenzyl cyanide137218-25-856 % similar 2-(Difluoromethoxy)phenylacetonitrile41429-22-556 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

5-Methoxyindole1006-94-6 (4-Methoxyphenyl)acetonitrile104-47-2 Indole-4-methanol1074-85-7 1H-Indole-7-methanol1074-87-9 Indole-5-methanol1075-25-8 6-Hydroxymethylindole1075-26-9 3,4-Dihydroisoquinolin-1(2H)-one1196-38-9 2-Methyl-1H-indol-5-ol13314-85-7

Elsewhere

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