2-Methoxy-5-pyridinecarbonitrile

HCID 2736776

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Basic information

CAS: 15871-85-9
Standard SMILES: COc1ccc(C#N)cn1
InChIKey: DFPYAQAFVHRSAG-UHFFFAOYSA-N
Molecular formula: C7H6N2O
Average molar mass: 134.14 g/mol
Monoisotopic mass: 134.04801281

Names & identifiers

Preferred name: 2-Methoxy-5-pyridinecarbonitrile
IUPAC: 6-methoxypyridine-3-carbonitrile
English name: 2-METHOXYPYRIDINE-5-CARBONITRILE
Molecular formula: C7H6N2O
Molecular weight: 134.14

Names & synonyms

2-Methoxy-5-pyridinecarbonitrileRefChem:474472625-759-015871-85-96-methoxynicotinonitrile2-METHOXYPYRIDINE-5-CARBONITRILE6-methoxypyridine-3-carbonitrile6-Methoxy-3-pyridinecarbonitrile3-PYRIDINECARBONITRILE, 6-METHOXY-5-cyano-2-methoxypyridineMFCD000849816-Methoxy-nicotinonitrile

Show more names

2-MetBUTTPARK 43\57-716-Methoxynicotinonitrile 97%

2-methoxy-5-cyanopyridine6-metoxynicotinonitrile6-methoxy-nicotin-nitrile6-methoxy-3-cyanopyridineSCHEMBL524681orb3030118SCHEMBL1145878SCHEMBL9479253

Database identifiers

CAS: 15871-85-9
PubChem CID: 2736776
DTXSID: DTXSID50371595
EC Number: 625-759-0
Nikkaji: J2.165.644E

Properties

Computed structural properties

XLogP: 1.4
Topological polar surface area: 45.9 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 10
Formal charge: 0
Complexity: 149

Physicochemical properties

Melting point: 93 · 93-97 °C (lit.)
Boiling point: 243 · 243.0±20.0 °C(Predicted)
Density: 1.16 · 1.16±0.1 g/cm3(Predicted)
storage temp.: Inert atmosphere,Room Temperature
form: solid
pka: -0.05 · -0.05±0.10(Predicted)
color: White
InChI: 1S/C7H6N2O/c1-10-7-3-2-6(4-8)5-9-7/h2-3,5H,1H3
InChIKey: DFPYAQAFVHRSAG-UHFFFAOYSA-N
SMILES: COc1ccc(cn1)C#N
CAS DataBase Reference: 15871 · 15871-85-9(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 5 · GHS05,GHS06
Signal word: Danger
Hazard statements: 301 · H301-H312-H315-H317-H318-H332-H335
Precautionary statements: 261 · P261-P280-P301+P310-P305+P351+P338
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Faceshields, Gloves
Hazard Codes: Xi,Xn
Risk Statements: 20 · 20/21/22-43-41-37/38
Safety Statements: 26 · 26-36/37/39-36/37
RIDADR: 3276 · 3276
WGK Germany: 3 · 3
HazardClass: IRRITANT
HS Code: 2933399990 · 2933399990
Storage Class: 6.1 C · 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard Classifications: 3 OralEye · Acute Tox. 3 OralEye Dam. 1Skin Irrit. 2Skin Sens. 1STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H301 (97.6%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P272, P280, P301+P316, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P333+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 42 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 3 (97.6%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
wgk: 3
ridadr: 3276
hs_code: 2933399990
risk_code: 20/21/22-43-41-37/38
Signal word: Danger
Symbol(GHS): GHS05,GHS06
hazard_code: Xi,Xn
safety_code: 26-36/37/39-36/37
hazard_class: IRRITANT
Storage Class: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
target organs: Respiratory system
Hazard statements: H301-H312-H315-H317-H318-H332-H335
Hazard Classifications: Acute Tox. 3 OralEye Dam. 1Skin Irrit. 2Skin Sens. 1STOT SE 3
Precautionary statements: P261-P280-P301+P310-P305+P351+P338