3-(chlorodifluoromethyl)pyridine

• ChemBase ID: 234353
• Molecular Formular: C6H4ClF2N
• Molecular Mass: 163.5524664
• Monoisotopic Mass: 163.00003325
• SMILES: C(c1cnccc1)(Cl)(F)F
• Canonical SMILES: FC(c1cccnc1)(Cl)F
• InChI: InChI=1S/C6H4ClF2N/c7-6(8,9)5-2-1-3-10-4-5/h1-4H
• InChIKey: JUJHMGHARXGPQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(chlorodifluoromethyl)pyridine
• IUPAC Traditional name: 3-(chlorodifluoromethyl)pyridine
• Synonyms: 3-[chloro(difluoro)methyl]pyridine

Database IDs

• MDL Number: MFCD06255165
• PubChem SID: 164290263
• PubChem CID: 4994582

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.8178144
• LogD (pH = 7.4): 1.8398188
• Log P: 1.8401085
• Molar Refractivity: 34.7096 cm^3
• Polarizability: 12.758327 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.743

Product Information

• Purity: 95%