3-Methylisonicotinonitrile

HCID 82063

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 7584-05-6
Standard SMILES: Cc1cnccc1C#N
InChIKey: SFNWPKSTEHBXSY-UHFFFAOYSA-N
Molecular formula: C7H6N2
Average molar mass: 118.14 g/mol
Monoisotopic mass: 118.05309819

Names & identifiers

Preferred name: 3-Methylisonicotinonitrile
IUPAC: 3-methylpyridine-4-carbonitrile
English name: 4-Cyano-3-methylpyridine
Molecular formula: C7H6N2
Molecular weight: 118.14

Names & synonyms

3-Methylisonicotinonitrile7584-05-63-Methyl-4-pyridinecarbonitrileEINECS 231-491-1DTXSID50226733RefChem:504264DTXCID80149224231-491-14-Cyano-3-methylpyridine3-methylpyridine-4-carbonitrile3-METHYL-ISONICOTINONITRILE3-METHYL-4-CYANOPYRIDINE

Show more names

4-Cyano-3-picoline4-Pyridinecarbonitrile,3-Methyl-4-Cyano-3-methylpyridine ISO 9001：2015 REACH

MFCD092610484-PYRIDINECARBONITRILE, 3-METHYL-AKOS0158422504-Pyridinecarbonitrile,3-mHA8ZY5W9Z5SCHEMBL342957SCHEMBL558617SCHEMBL1310272

Database identifiers

CAS: 7584-05-6
PubChem CID: 82063
DTXSID: DTXSID50226733
UNII: HA8ZY5W9Z5
EC Number: 231-491-1
Nikkaji: J307.889B

Properties

Computed structural properties

XLogP: 0.9
Topological polar surface area: 36.7 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 9
Formal charge: 0
Complexity: 133

Physicochemical properties

Melting point: 51 · 51-52℃
Boiling point: 223 ℃ · 223℃
Density: 1.08 · 1.08
Flash point: 90 ℃ · 90℃
storage temp.: Inert atmosphere,Room Temperature
pka: 2.17 · 2.17±0.18(Predicted)
Appearance: Light brown to brown Solid
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H312-H319-H332-H335-H302
Precautionary statements: 280 · P280-P302+P352-P312-P322-P363-P501-P264-P280-P305+P351+P338-P337+P313P-P261-P271-P304+P340-P312-P264-P270-P301+P312-P330-P501-P264-P280-P302+P352-P321-P332+P313-P362
HS Code: 2933399990 · 2933399990

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

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, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

hs_code: 2933399990
Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H315-H312-H319-H332-H335-H302
Precautionary statements: P280-P302+P352-P312-P322-P363-P501-P264-P280-P305+P351+P338-P337+P313P-P261-P271-P304+P340-P312-P264-P270-P301+P312-P330-P501-P264-P280-P302+P352-P321-P332+P313-P362

Chemistry & industry

Applications

Uses4-Cyano-3-methylpyridine is an intermediate used to synthesis of azaindenoisoquinoline as topoisomerase I inhibitors and potential anticancer agents.