3-benzoyl-2-chloropyridine

• ChemBase ID: 813307
• Molecular Formular: C12H8ClNO
• Molecular Mass: 217.65102
• Monoisotopic Mass: 217.02944156
• SMILES: n1c(c(ccc1)C(=O)c1ccccc1)Cl
• Canonical SMILES: Clc1ncccc1C(=O)c1ccccc1
• InChI: InChI=1S/C12H8ClNO/c13-12-10(7-4-8-14-12)11(15)9-5-2-1-3-6-9/h1-8H
• InChIKey: KKJGMDXUAOTRBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzoyl-2-chloropyridine
• IUPAC Traditional name: 3-benzoyl-2-chloropyridine
• Synonyms: 3-BENZOYL-2-CHLOROPYRIDINE

Database IDs

• CAS Number: 80099-81-6

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0391467
• LogD (pH = 7.4): 3.0391483
• Log P: 3.0391483
• Molar Refractivity: 60.3427 cm^3
• Polarizability: 23.019964 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%