5-Methylpicolinonitrile

HCID 74183CAS 1620-77-5

Substructure search Find similar structures

Basic information

Standard SMILES: Cc1ccc(C#N)nc1
InChIKey: LIEQVZZZYLHNRH-UHFFFAOYSA-N
Molecular formula: C7H6N2
Average molar mass: 118.14 g/mol
Monoisotopic mass: 118.05309819

Names & identifiers

Preferred name: 5-Methylpicolinonitrile
IUPAC: 5-methylpyridine-2-carbonitrile
English name: 2-Cyano-5-methylpyridine
Molecular formula: C7H6N2
Molecular weight: 118.14

Names & synonyms

2-cyano-5-methylpyridine5-methylpicolinonitrile5-Methylpyridine-2-carbonitrile2-Pyridinecarbonitrile, 5-methyl-5-Methyl-2-pyridinecarbonitrile5-methyl-2-cyanopyridineBTZ4BG8Z8DDTXSID20167285RefChem:198958DTXCID50897761620-77-55-Methyl-pyridine-2-carbonitrile

Show more names

5-Methypicolinonitrile-pyridine-2-carbonitriL2-Cyano-5-methylpyridine >2-Cyano-5-methylpyridine ,97%5-Methylpyridin-2-carbonitrile

MFCD062008306-Cyano-3-picoline2-CYANO-5-PICOLINEEINECS 216-589-45-methyl picolinonitrileUNII-BTZ4BG8Z8D5-methyl-2-cyano-pyridineSCHEMBL81947

Database identifiers

CAS: 1620-77-5
PubChem CID: 74183
DTXSID: DTXSID20167285
UNII: BTZ4BG8Z8D
EC Number: 216-589-4
Nikkaji: J195.246C

Properties

Computed structural properties

XLogP: 1.4
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: 73 · 73-75°C
Boiling point: 140 °C/20mmHg · 140°C/20mmHg(lit.)
Density: 1.08 · 1.08±0.1 g/cm3(Predicted)
storage temp.: Inert atmosphere,Room Temperature
form: Solid
pka: -0.03 · -0.03±0.10(Predicted)
color: White to Almost white
InChI: InChI=1S/C7H6N2/c1-6-2-3-7(4-8)9-5-6/h2-3,5H,1H3
InChIKey: LIEQVZZZYLHNRH-UHFFFAOYSA-N
SMILES: C1(C#N)=NC=C(C)C=C1
CAS DataBase Reference: 1620 · 1620-77-5(CAS DataBase Reference)
FDA UNII: 4 BG8Z8D · BTZ4BG8Z8D
Symbol(GHS): 6 · GHS06,GHS07
Signal word: Danger
Hazard statements: 302 · H302-H312-H331-H335-H301-H315-H319
Precautionary statements: 261 · P261-P304+P340-P305+P351+P338-P501a-P264-P270-P280-P301+P310+P330-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P405-P501
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36
RIDADR: 3439 · 3439
HazardClass: IRRITANT
PackingGroup: Ⅲ
HS Code: 2933399990 · 2933399990

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H301 (20%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P316, 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)

Aggregated GHS information provided per 5 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 3 (20%)

Safety data

ridadr: 3439
hs_code: 2933399990
risk_code: 36/37/38
Signal word: Danger
Symbol(GHS): GHS06,GHS07
hazard_code: Xi
safety_code: 26-36
hazard_class: 6.1
packing_group: Ⅲ
Hazard statements: H302-H312-H331-H335-H301-H315-H319
Precautionary statements: P261-P304+P340-P305+P351+P338-P501a-P264-P270-P280-P301+P310+P330-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P405-P501

Chemistry & industry

Applications

Uses2-Cyano-5-methylpyridine (5-methylpicolinonitrile) is a methylpyridine analogue mainly used as a raw material or intermediate component in organic synthesis. It is used in the synthesis of 5-Methylpicolinaldehyde and its derivatives.