4-Phenylpyridine-1-oxide

HCID 70803

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Basic information

CAS: 1131-61-9
Standard SMILES: [O-][n+]1ccc(-c2ccccc2)cc1
InChIKey: VZOPVKZLLGMDDG-UHFFFAOYSA-N
Molecular formula: C11H9NO
Average molar mass: 171.19 g/mol
Monoisotopic mass: 171.06841391

Names & identifiers

Preferred name: 4-Phenylpyridine-1-oxide
IUPAC: 1-oxido-4-phenylpyridin-1-ium
English name: 4-Phenylpyridine-N-oxide
Molecular formula: C11H9NO
Molecular weight: 171.2

Names & synonyms

4-Phenylpyridine N-oxide1131-61-94-Phenylpyridine 1-oxide4-Phenylpyridine-1-oxidePyridine, 4-phenyl-, 1-oxide4-Phenylpyridine oxidep-Phenylpyridine N-oxideNSC-18755996ZG43F5TEEINECS 214-467-5NSC 187559AI3-62312

Show more names

4-phenylpyridine-N-oxy4-phenyl-pyridin1-oxide4-Phenyl-pyridine1-oxide4-PhenylpyridineN-Oxide>Pyridine,4-phenyl-,1-oxide4-PHENYLPYRIDINE-N-OXIDE 97%1-Oxylato-4-phenylpyridinium4-Phenylpyridine-n-oxide,97%

RefChem:526452DTXCID7033315DTXSID9061548214-467-54-Phenylpyridine-N-oxide1-oxido-4-phenylpyridin-1-ium4-phenylpyridin-1-ium-1-olateMFCD00006208

Database identifiers

CAS: 1131-61-9
PubChem CID: 70803
DTXSID: DTXSID9061548
ChEMBL: CHEMBL192402
UNII: 96ZG43F5TE
EC Number: 214-467-5
Nikkaji: J203.376C、J3.625.707E

Properties

Computed structural properties

XLogP: 1.6
Topological polar surface area: 25.5 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 1
Heavy atoms: 13
Formal charge: 0
Complexity: 146

Physicochemical properties

Melting point: 153 · 153-155 °C(lit.)
Boiling point: 301.18 °C · 301.18°C (rough estimate)
Density: 1.1242 · 1.1242 (rough estimate)
refractive index: 1.49 · 1.4900 (estimate)
storage temp.: Inert atmosphere,Room Temperature
form: powder to crystal
pka: 0.89 · 0.89±0.10(Predicted)
color: Light yellow to Brown
BRN: 121493 · 121493
InChI: 1S/C11H9NO/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H
InChIKey: VZOPVKZLLGMDDG-UHFFFAOYSA-N
SMILES: [O-][n+]1ccc(cc1)-c2ccccc2
CAS DataBase Reference: 1131 · 1131-61-9(CAS DataBase Reference)
FDA UNII: 96 ZG43F5TE · 96ZG43F5TE
EPA Substance Registry System: 4 · 4-Phenylpyridine-1-oxide (1131-61-9)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 280 · P280-P261-P271
PPE: 95 · Eyeshields, Gloves, type N95 (US)
Safety Statements: 22 · 22-24/25
WGK Germany: 3 · 3
F: 3 · 3-9
TSCA: TSCA listed
HS Code: 2933399990 · 2933399990
Storage Class: 11 · 11 - Combustible Solids

Safety & regulation

Safety data

F: 3-9
PPE: Eyeshields, Gloves, type N95 (US)
wgk: 3
tsca: TSCA listed
hs_code: 2933399990
Signal word: Warning
Symbol(GHS): GHS07
safety_code: 22-24/25
Storage Class: 11 - Combustible Solids
Hazard statements: H315-H319-H335
Precautionary statements: P280-P261-P271

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationPyridine, 4-phenyl-, 1-oxide: INACTIVE

Applications

Uses4-phenylpyridine n-oxide can be used as a catalyst for various reactions, such as, halogen bonding, and enantioselective epoxidation of non-selective alkenes leading to a higher catalytic activity.

Uses4-Phenylpyridine N-oxide may be used in chemical synthesis studies.