3-(Cyanomethyl)pyridin-1-ium-1-olate

HCID 243167CAS 6635-88-7

Substructure search Find similar structures

Basic information

Standard SMILES: N#CCc1ccc[n+]([O-])c1
InChIKey: OGPFILFOKYMAKO-UHFFFAOYSA-N
Molecular formula: C7H6N2O
Average molar mass: 134.14 g/mol
Monoisotopic mass: 134.04801282

Names & identifiers

Preferred name: 3-(Cyanomethyl)pyridin-1-ium-1-olate
IUPAC: 2-(1-oxidopyridin-1-ium-3-yl)acetonitrile
English name: (1-Oxy-pyridin-3-yl)-acetonitrile
Molecular formula: C7H6N2O
Molecular weight: 134.14

Names & synonyms

3-(cyanomethyl)pyridin-1-ium-1-olateRefChem:494730800-216-26635-88-7(1-Oxy-pyridin-3-yl)-acetonitrile2-(1-oxidopyridin-1-ium-3-yl)acetonitrile(1-oxypyridin-3-yl)acetonitrileNSC52455MFCD066577743-cyanomethylpyridine-N-oxide3-Pyridineacetonitrile,1-oxideSCHEMBL2345089

Show more names

3-Pyridineacetonitrile, 1-oxide3-(CYANOMETHYL)-1-PYRIDINIUMOLATE

DTXSID40287772OGPFILFOKYMAKO-UHFFFAOYSA-N(1-oxido-3-pyridinyl)acetonitrileNSC-52455AKOS0062936227P-396SDB-073739(1-Oxo-1lambda~5~-pyridin-3-yl)acetonitrile

Database identifiers

CAS: 6635-88-7
PubChem CID: 243167
DTXSID: DTXSID40287772
EC Number: 800-216-2

Properties

Computed structural properties

XLogP: -0.5
Topological polar surface area: 49.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 10
Formal charge: 0
Complexity: 149

Physicochemical properties

Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 312 · H312-H332-H302
Precautionary statements: 280 · P280-P302+P352-P312-P322-P363-P501-P261-P271-P304+P340-P312-P264-P270-P301+P312-P330-P501
HS Code: 2933399990 · 2933399990

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]

P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, 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%)；Acute Tox. 4 (100%)；Acute Tox. 4 (100%)

Safety data

hs_code: 2933399990
Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H312-H332-H302
Precautionary statements: P280-P302+P352-P312-P322-P363-P501-P261-P271-P304+P340-P312-P264-P270-P301+P312-P330-P501