4-Pyridinecarbonitrile, 1-oxide (HCID 84684)

Names & identifiers

Preferred name: 4-Pyridinecarbonitrile, 1-oxide
IUPAC: 1-oxidopyridin-1-ium-4-carbonitrile
English name: 4-Cyanopyridine N-oxide
Molecular formula: C6H4N2O
Molecular weight: 120.11

Names & synonyms

14906-59-34-Cyanopyridine 1-oxide4-Cyanopyridine oxide4-Pyridinecarbonitrile, 1-oxide4-Pyridinecarbonitrile 1-oxideEINECS 238-974-6NSC 132883AI3-62176RefChem:526620DTXCID7034832DTXSID3065827InChI=1/C6H4N2O/c7-5-6-1-3-8(9)4-2-6/h1-4

Show more names

4-Cyanopyride N-oxide1-Oxy-isonicotinonitrileTopiroxostat Impurity 541-Oxide-isonicotinonitrileISONICOTINONITRILE 1-OXIDE

4-Cyanopyridine N-oxide4-Cyanopyridinium-1-olate1-oxidopyridin-1-ium-4-carbonitrile4-Cyanopyridine-N-oxideMFCD000062054-cyanopyridin-1-ium-1-olateiso-Nicotinonitrile N-OxideNSC-132883

Database identifiers

CAS: 14906-59-3
PubChem CID: 84684
DTXSID: DTXSID3065827
ChEMBL: CHEMBL5206267
UNII: 785Q6G4KRB
EC Number: 238-974-6
Nikkaji: J208.209H

Properties

Computed structural properties

XLogP: -0.9
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: 129

Physicochemical properties

Melting point: 223 · 223-225 °C(lit.)
Boiling point: 382.7 · 382.7±15.0 °C(Predicted)
Density: 1.14 · 1.14±0.1 g/cm3(Predicted)
storage temp.: Inert atmosphere,Room Temperature
solubility: 1 M · 1 M NH4OH: soluble5mg/mL, clear, colorless (methanol)
form: Solid
pka: -0.86 · -0.86±0.10(Predicted)
color: White to Off-White
InChI: InChI=1S/C6H4N2O/c7-5-6-1-3-8(9)4-2-6/h1-4H
InChIKey: QNCSFBSIWVBTHE-UHFFFAOYSA-N
SMILES: C1[N+]([O-])=CC=C(C#N)C=1
CAS DataBase Reference: 14906 · 14906-59-3(CAS DataBase Reference)
NIST Chemistry Reference: 4 · 4-Pyridinecarbonitrile, 1-oxide(14906-59-3)
EPA Substance Registry System: 4 · 4-Pyridinecarbonitrile 1-oxide (14906-59-3)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302+H312+H332-H315-H319-H335
Precautionary statements: 261 · P261-P280-P301+P312-P302+P352+P312-P304+P340+P312-P305+P351+P338
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xn,Xi
Risk Statements: 20 · 20/21/22-36/37/38
Safety Statements: 26 · 26-37/39-36/37/39-22-36
WGK Germany: 3 · 3
TSCA: TSCA listed
HazardClass: IRRITANT
HS Code: 29333990 · 29333990
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 DermalAcute · Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

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 40 reports by companies from 3 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

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
tsca: TSCA listed
hs_code: 29333990
risk_code: 20/21/22-36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn,Xi
safety_code: 26-37/39-36/37/39-22-36
hazard_class: IRRITANT
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H302+H312+H332-H315-H319-H335
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P280-P301+P312-P302+P352+P312-P304+P340+P312-P305+P351+P338

Chemistry & industry

Uses & manufacturing

General Manufacturing Information4-Pyridinecarbonitrile, 1-oxide: INACTIVE

Applications · 2 items

Description4-Cyanopyridine N-oxide is a heterocyclic compound and is an intermediate in the preparation of Topiostat. It is also used as a ligand for other metals or compounds for the formation of new dimeric complexes. It is commonly used in chemical materials research.

UsesAnti-bacterial agent.