2-phenoxypyridine-3-carbonyl chloride

• ChemBase ID: 78815
• Molecular Formular: C12H8ClNO2
• Molecular Mass: 233.65042
• Monoisotopic Mass: 233.02435618
• SMILES: n1c(c(ccc1)C(=O)Cl)Oc1ccccc1
• Canonical SMILES: ClC(=O)c1cccnc1Oc1ccccc1
• InChI: InChI=1S/C12H8ClNO2/c13-11(15)10-7-4-8-14-12(10)16-9-5-2-1-3-6-9/h1-8H
• InChIKey: ILBAQNFTHRLAEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenoxypyridine-3-carbonyl chloride
• IUPAC Traditional name: 2-phenoxypyridine-3-carbonyl chloride
• Synonyms: 3-(Chlorocarbonyl)-2-phenoxypyridine; 3-(Chlorocarbonyl)pyridin-2-yl phenyl ether; 2-Phenoxypyridine-3-carbonyl chloride

Database IDs

• CAS Number: 51362-49-3
• MDL Number: MFCD00052648
• PubChem SID: 162043578
• PubChem CID: 2774306

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0412261
• LogD (pH = 7.4): 3.0412307
• Log P: 3.0412307
• Molar Refractivity: 61.5701 cm^3
• Polarizability: 23.521938 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94-95°C

Safety Information

• Storage Warning: Corrosive/Harmful