Nicotinonitrile 1-oxide

HCID 84686

Notes Reactions

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Basic information

CAS: 14906-64-0
Standard SMILES: N#Cc1ccc[n+]([O-])c1
InChIKey: WOOVSQCALYYUDO-UHFFFAOYSA-N
Molecular formula: C6H4N2O
Average molar mass: 120.11 g/mol
Monoisotopic mass: 120.03236275

Names & identifiers

Preferred name: Nicotinonitrile 1-oxide
IUPAC: 1-oxidopyridin-1-ium-3-carbonitrile
English name: Nicotinonitrile-1-oxide
Molecular formula: C6H4N2O
Molecular weight: 120.11

Names & synonyms

14906-64-0Nicotinonitrile 1-oxide3-Pyridinecarbonitrile, 1-oxideBL6J8CUN5RNSC-170850DTXSID10164162NSC 170850EINECS 238-975-1RefChem:854129DTXCID3086653238-975-13-Cyanopyridine N-oxide

Show more names

RARECHEM AK HB 0030Nicotinitrile-1-oxideN-OXY-3-CYANOPYRIDINEN-Oxo-3-Cyano Pyridine3-CYANOPYRIDINE-1-OXIDE3-CYANOPYRIDINIUM-1-OLATE

NICOTINONITRILE-1-OXIDE149060-64-03-Cyanopyridine-N-oxide3-Cyanopyridine 1-oxide1-oxidopyridin-1-ium-3-carbonitrile3-CyanopyridineN-oxideNicotinonitrile N-oxideMFCD00129037

Database identifiers

CAS: 14906-64-0
PubChem CID: 84686
DTXSID: DTXSID10164162
UNII: BL6J8CUN5R
EC Number: 238-975-1
Nikkaji: J68.170I

Properties

Computed structural properties

XLogP: -0.5
Topological polar surface area: 49.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 9
Formal charge: 0
Complexity: 137

Physicochemical properties

Melting point: 172 · 172-175°C
Boiling point: 382.7 · 382.7±15.0 °C(Predicted)
Density: 1.14 · 1.14±0.1 g/cm3(Predicted)
solubility: Chloroform (Slightly), Ethyl Acetate (Slightly)
pka: -0.67 · -0.67±0.10(Predicted)
form: powder to crystal
color: White to Light yellow to Light orange
Sensitive: Hygroscopic
CAS DataBase Reference: 14906 · 14906-64-0(CAS DataBase Reference)
FDA UNII: 6 J8CUN5R · BL6J8CUN5R
Symbol(GHS): 6 · GHS06
Signal word: Warning
Hazard statements: 301 · H301-H315-H319-H335
Precautionary statements: 261 · P261-P280a-P301+P310a-P305+P351+P338-P405-P501a
Hazard Codes: Xi
Risk Statements: 20 · 20/21/22-36/37/38
Safety Statements: 26 · 26-36/37/39-36
RIDADR: 3276 · 3276
PackingGroup: III
HS Code: 2933399990 · 2933399990

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302+H312+H332 (20%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]

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)

Aggregated GHS information provided per 5 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

ridadr: 3276
hs_code: 2933399990
risk_code: 20/21/22-36/37/38
Signal word: Warning
Symbol(GHS): GHS06
hazard_code: Xi
safety_code: 26-36/37/39-36
packing_group: III
Hazard statements: H301-H315-H319-H335
Precautionary statements: P261-P280a-P301+P310a-P305+P351+P338-P405-P501a

Chemistry & industry

Applications

Uses3-Cyanopyridine N-Oxide is a useful synthetic intermediate in the synthesis of Arimoclomol Maleic Acid (A771270); an orally administered drug used to treat amyotrophic lateral sclerosis.