2-phenoxypyridine-3-carbonitrile

• ChemBase ID: 34045
• Molecular Formular: C12H8N2O
• Molecular Mass: 196.20472
• Monoisotopic Mass: 196.06366289
• SMILES: c1(c(C#N)cccn1)Oc1ccccc1
• Canonical SMILES: N#Cc1cccnc1Oc1ccccc1
• InChI: InChI=1S/C12H8N2O/c13-9-10-5-4-8-14-12(10)15-11-6-2-1-3-7-11/h1-8H
• InChIKey: KMQFYNLYTMIJPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenoxypyridine-3-carbonitrile
• IUPAC Traditional name: 2-phenoxypyridine-3-carbonitrile
• Synonyms: 2-Phenoxynicotinonitrile; 2-Phenoxynicotinonitrile; 2-Phenoxypyridine-3-carbonitrile; 3-Cyano-2-phenoxypyridine; 3-氰基-2-苯氧基吡啶

Database IDs

• CAS Number: 14178-15-5
• EC Number: 238-035-0
• MDL Number: MFCD00015473
• Beilstein Number: 394821
• PubChem SID: 160997352
• PubChem CID: 84242

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7064142
• LogD (pH = 7.4): 2.7064142
• Log P: 2.7064142
• Molar Refractivity: 56.177 cm^3
• Polarizability: 21.59574 Å^3
• Polar Surface Area: 45.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107-109°C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: 98%