6-phenoxypyridine-3-carbonyl chloride

• ChemBase ID: 80694
• Molecular Formular: C12H8ClNO2
• Molecular Mass: 233.65042
• Monoisotopic Mass: 233.02435618
• SMILES: n1c(ccc(c1)C(=O)Cl)Oc1ccccc1
• Canonical SMILES: ClC(=O)c1ccc(nc1)Oc1ccccc1
• InChI: InChI=1S/C12H8ClNO2/c13-12(15)9-6-7-11(14-8-9)16-10-4-2-1-3-5-10/h1-8H
• InChIKey: GPRAVIOXVXPJHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-phenoxypyridine-3-carbonyl chloride
• IUPAC Traditional name: 6-phenoxypyridine-3-carbonyl chloride
• Synonyms: 6-Phenoxynicotinoyl chloride

Database IDs

• CAS Number: 51362-51-7
• MDL Number: MFCD02681948
• PubChem SID: 162067814
• PubChem CID: 2776498

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0412285
• LogD (pH = 7.4): 3.0412307
• Log P: 3.0412307
• Molar Refractivity: 61.5701 cm^3
• Polarizability: 23.518759 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 81-84°C

Safety Information

• Storage Warning: Corrosive/Store under Argon