Pyridin-4-yl-acetonitrile

C₇H₆N₂CAS 13121-99-8118.14 g/mol

Open in Covalent MOL file

Nitrile

Properties

Molecular formula: C₇H₆N₂
Molar mass: 118.14 g/mol
Exact mass: 118.0531 Da
logP: 1.15Crippen estimate
Polar surface area: 36.7 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 1

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin100% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from the 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

13121-99-8

SMILES

C1=CN=CC=C1CC#N

InChIKey

BMVSAKPRNWZCPG-UHFFFAOYSA-N

InChI

InChI=1S/C7H6N2/c8-4-1-7-2-5-9-6-3-7/h2-3,5-6H,1H2

Weigh it out

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

Names and synonyms

1 names

2-(Pyridin-4-yl)acetonitrile

Work with Pyridin-4-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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

4-Pyridylacetonitrile hydrochloride92333-25-0Salt

Similar compounds

1,4-Benzenediacetonitrile622-75-367 % similar Benzyl cyanide140-29-461 % similar 3-Pyridineacetonitrile6443-85-257 % similar 1,3-Bis(4′-pyridyl)propane17252-51-652 % similar 4-Benzylphenylacetonitrile101096-72-452 % similar (4-Chlorophenyl)acetonitrile140-53-452 % similar 4-Hydroxybenzyl cyanide14191-95-852 % similar (4-Bromophenyl)acetonitrile16532-79-952 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

3-(Cyanomethylene)cyclobutanecarbonitrile1153949-98-4 6-Methylpyridine-2-carbonitrile1620-75-3 4-Methyl-2-pyridinecarbonitrile1620-76-4 5-Methyl-2-pyridinecarbonitrile1620-77-5 2-Methylpyridine-3-carbonitrile1721-23-9 2-Aminobenzonitrile1885-29-6 3-Methylpyridine-2-carbonitrile20970-75-6 4-Cyano-2-methylpyridine2214-53-1

Elsewhere

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