3-(2,4-dichlorobenzoyl)pyridine

• ChemBase ID: 273617
• Molecular Formular: C12H7Cl2NO
• Molecular Mass: 252.09608
• Monoisotopic Mass: 250.99046921
• SMILES: c1(C(=O)c2cnccc2)c(cc(cc1)Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)Cl)C(=O)c1cccnc1
• InChI: InChI=1S/C12H7Cl2NO/c13-9-3-4-10(11(14)6-9)12(16)8-2-1-5-15-7-8/h1-7H
• InChIKey: PXZZSHUYULFXEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,4-dichlorobenzoyl)pyridine
• IUPAC Traditional name: 3-(2,4-dichlorobenzoyl)pyridine
• Synonyms: 3-[(2,4-dichlorophenyl)carbonyl]pyridine

Database IDs

• MDL Number: MFCD13152928
• PubChem SID: 164329527
• PubChem CID: 12318813

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4166288
• LogD (pH = 7.4): 3.4229345
• Log P: 3.4230158
• Molar Refractivity: 64.0862 cm^3
• Polarizability: 24.851645 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.281

Product Information

• Purity: 95%