CAS 20970-75-6 3-Methylpyridine-2-carbonitrile (HCID 819928)

Names & identifiers

Preferred name: 3-Methylpyridine-2-carbonitrile
IUPAC: 3-methylpyridine-2-carbonitrile
English name: 3-Methylpicolinonitrile
Molecular formula: C7H6N2
Molecular weight: 118.14

Names & synonyms

3-Methylpyridine-2-carbonitrile2-Pyridinecarbonitrile, 3-methyl-3-methyl-2-pyridinecarbonitrileDTXSID60943262RefChem:504331DTXCID401776076244-131-3EINECS 244-131-32-Cyano-3-methylpyridine20970-75-63-MethylpicolinonitrileMFCD00190585

Show more names

2-Hydroxy-6-bromopyridine2-Cyanopicoline2-Cyano-3-methyL2-Cyano-B-picoline3-MethylpicolinonitrCyano-3-methylpyridine

2-Cyano-3-picoline2-CYANO-3-METHYL-PYRIDINE3-methyl-pyridine-2-carbonitrileBBL011525AKOS005216045CS-W016588BP-11859TS-01608

Database identifiers

CAS: 20970-75-6
PubChem CID: 819928
DTXSID: DTXSID60943262
EC Number: 244-131-3、924-215-2
Nikkaji: J225.370D

Properties

Computed structural properties

XLogP: 1.3
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: 83 · 83-87 °C(lit.)
Boiling point: 141 °C · 141°C 38mm
Density: 1.1151 · 1.1151 (rough estimate)
refractive index: 1.55 · 1.5500 (estimate)
Flash point: 115 °C · 115°C
storage temp.: Inert atmosphere,Room Temperature
solubility: Chloroform (Slightly), Methanol (Slightly)
pka: -0.03 · -0.03±0.10(Predicted)
form: Crystalline Powder
color: Light beige
BRN: 112001 · 112001
InChI: 1S/C7H6N2/c1-6-3-2-4-9-7(6)5-8/h2-4H,1H3
InChIKey: WBXZCDIZXWDPBL-UHFFFAOYSA-N
SMILES: Cc1cccnc1C#N
CAS DataBase Reference: 20970 · 20970-75-6(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 6 · GHS06,GHS07
Signal word: Warning
Hazard statements: 301 · H301-H302-H315-H319-H335
Precautionary statements: 264 · P264-P270-P280-P301+P310+P330-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P405-P501-P280f-P261-P305+P351+P338
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36-36/37
RIDADR: 3439 · 3439
WGK Germany: 3 · 3
HazardClass: 6.1 · 6.1
PackingGroup: III
HS Code: 29333999 · 29333999
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (12.1%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, 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 58 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (12.1%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
ridadr: 3439
hs_code: 29333999
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS06,GHS07
hazard_code: Xi
safety_code: 26-36-36/37
hazard_class: 6.1
Storage Class: 11 - Combustible Solids
packing_group: III
target organs: Respiratory system
Hazard statements: H301-H302-H315-H319-H335
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P264-P270-P280-P301+P310+P330-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P405-P501-P280f-P261-P305+P351+P338

Chemistry & industry

Applications

Uses3-Methylpicolinonitrile is a useful chemical reagent. It has been used in the synthesis of, triazolo[1,5-c]pyrimidines as potential antiasthma agents; s-tetrazine derivatives as anti-tumor agents.