1-Naphthaleneacetonitrile

C₁₂H₉NCAS 132-75-2167.21 g/mol

Open in Covalent MOL file

Nitrile

Properties

Molecular formula: C₁₂H₉N
Molar mass: 167.21 g/mol
Exact mass: 167.0735 Da
Melting point: 32.5 °C
Boiling point: 175–185 °C (at NaN Torr)
logP: 2.91Crippen estimate
Polar surface area: 23.8 Å²
H-bond donors / acceptors: 0 / 1
Rotatable bonds: 1

Hazards

Warning

H302 Harmful if swallowed92% of notifiers
H312 Harmful in contact with skin88% of notifiers
H315 Causes skin irritation90% of notifiers
H319 Causes serious eye irritation90% of notifiers
H332 Harmful if inhaled88% of notifiers
H335 May cause respiratory irritation88% of notifiers

Aggregated from 50 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, 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

132-75-2

SMILES

N#CCc1cccc2ccccc12

InChIKey

OQRMWUNUKVUHQO-UHFFFAOYSA-N

InChI

InChI=1S/C12H9N/c13-9-8-11-6-3-5-10-4-1-2-7-12(10)11/h1-7H,8H2

Weigh it out

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

Names and synonyms

7 names

1-Naphthylacetonitrile
α-Naphthylacetonitrile
2-(1-Naphthyl)acetonitrile
1-Cyanomethylnaphthalene
NSC 9844
2-(Naphthalen-1-yl)acetonitrile
Naphthalen-1-ylacetonitrile

Work with 1-Naphthaleneacetonitrile

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

o-Phenylenediacetonitrile613-23-063 % similar 1,2-Benzenediacetonitrile613-73-063 % similar (7-Methoxynaphthalen-1-yl)acetonitrile138113-08-358 % similar 1,2-Di(alpha-naphthyl)ethane15374-45-558 % similar (2-Chlorophenyl)acetonitrile2856-63-555 % similar 1-Ethylnaphthalene1127-76-052 % similar 1-Naphthalenemethanamine118-31-052 % similar (2-Bromophenyl)acetonitrile19472-74-352 % similar

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

Same formula

(1,2,3,4,5,6,7,8-2H8)-9H-Carbazole38537-24-5 2-Naphthaleneacetonitrile7498-57-9 Carbazole86-74-8

Elsewhere

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