(7-Methoxynaphthalen-1-yl)acetonitrile

C₁₃H₁₁NOCAS 138113-08-3197.24 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₁₃H₁₁NO
Molar mass: 197.24 g/mol
Exact mass: 197.0841 Da
logP: 2.91Crippen estimate
Polar surface area: 33.0 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 2

Hazards

Danger

H301+H311+H331 Toxic if swallowed, in contact with skin or if inhaled25% of notifiers
H301 Toxic if swallowed25% of notifiers
H311 Toxic in contact with skin25% of notifiers
H315 Causes skin irritation50% of notifiers
H319 Causes serious eye irritation25% of notifiers
H331 Toxic if inhaled25% of notifiers
H411 Toxic to aquatic life with long lasting effects25% of notifiers

Aggregated from 4 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P262, P264, P264+P265, P270, P271, P273, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P391, P403+P233, P405, P501

Identifiers

CAS number

138113-08-3

SMILES

COc1ccc2cccc(CC#N)c2c1

InChIKey

PYJMGUQHJINLLD-UHFFFAOYSA-N

InChI

InChI=1S/C13H11NO/c1-15-12-6-5-10-3-2-4-11(7-8-14)13(10)9-12/h2-6,9H,7H2,1H3

Weigh it out

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

Names and synonyms

7 names

1-Naphthaleneacetonitrile, 7-methoxy-
7-Methoxy-1-naphthaleneacetonitrile
7-Methoxy-1-naphthylacetonitrile
1-Cyanomethyl-7-methoxynaphthalene
2-(7-Methoxy-1-naphthyl)acetonitrile
7-Methoxynaphthalene-1-acetonitrile
2-(7-Methoxynaphthalen-1-yl)acetonitrile

Work with (7-Methoxynaphthalen-1-yl)acetonitrile

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-Naphthaleneacetonitrile132-75-258 % similar 2-(5-Methoxy-1H-indol-3-yl)acetonitrile2436-17-158 % similar 2,5-Dimethoxyphenylacetonitrile18086-24-357 % similar (3-Methoxyphenyl)acetonitrile19924-43-755 % similar 7-Methoxy-1-naphthaleneacetic acid6836-22-254 % similar 6-Methoxy-1H-indole-3-acetonitrile23084-35-753 % similar 2-Methoxybenzeneacetonitrile7035-03-251 % similar Agomelatine138112-76-250 % similar

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

Same formula

4-Aminobenzophenone1137-41-3 1,2,6,7-Tetrahydro-8H-indeno-(5,4-B)-furan-8-ylidene acetonitrile196597-79-2 2-Aminobenzophenone2835-77-0 3-Aminobenzophenone2835-78-1 4-Phenylbenzamide3815-20-1 (R)-(-)-1-(1-Naphthyl)ethyl isocyanate42340-98-7 Diphenyl ketoxime574-66-3 Diphenylformamide607-00-1

Elsewhere

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