3-Pyridineacetonitrile

C₇H₆N₂CAS 6443-85-2118.14 g/mol

Open in Covalent MOL file

Nitrile

Properties

Molecular formula: C₇H₆N₂
Molar mass: 118.14 g/mol
Exact mass: 118.0531 Da
Melting point: 99–100 °C
Boiling point: 91 °C (at 2 Torr)
logP: 1.15Crippen estimate
Polar surface area: 36.7 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 1

Hazards

Warning

H302 Harmful if swallowed10.9% of notifiers
H312 Harmful in contact with skin10.9% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled10.9% of notifiers
H335 May cause respiratory irritation10.9% of notifiers

Aggregated from 46 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

6443-85-2

SMILES

N#CCc1cccnc1

InChIKey

OIPHWUPMXHQWLR-UHFFFAOYSA-N

InChI

InChI=1S/C7H6N2/c8-4-3-7-2-1-5-9-6-7/h1-2,5-6H,3H2

Weigh it out

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Names and synonyms

6 names

3-Cyanomethylpyridine
3-Pyridylacetonitrile
RG 84098
NSC 83226
Pyridin-3-ylacetonitrile
2-(Pyridin-3-yl)acetonitrile

Work with 3-Pyridineacetonitrile

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

Benzyl cyanide140-29-458 % similar 3-Benzylpyridine620-95-155 % similar 1,3-Benzenediacetonitrile626-22-254 % similar 4-Pyridylacetonitrile hydrochloride92333-25-052 % similar 3-Pyridinemethanol100-55-050 % similar 4-Benzylphenylacetonitrile101096-72-450 % similar 3-Pyridinemethanamine3731-52-050 % similar 3-Ethylpyridine536-78-750 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

3-(Cyanomethylene)cyclobutanecarbonitrile1153949-98-4 Pyridin-4-yl-acetonitrile13121-99-8 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

Elsewhere

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