2-chloro-3-(difluoromethyl)pyridine

• ChemBase ID: 66014
• Molecular Formular: C6H4ClF2N
• Molecular Mass: 163.5524664
• Monoisotopic Mass: 163.00003325
• SMILES: c1(c(cccn1)C(F)F)Cl
• Canonical SMILES: FC(c1cccnc1Cl)F
• InChI: InChI=1S/C6H4ClF2N/c7-5-4(6(8)9)2-1-3-10-5/h1-3,6H
• InChIKey: JRPYBEZWPIZUBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-3-(difluoromethyl)pyridine
• IUPAC Traditional name: 2-chloro-3-(difluoromethyl)pyridine
• Synonyms: 2-Chloro-3-(difluoromethyl)pyridine

Database IDs

• CAS Number: 865663-96-3
• MDL Number: MFCD16140197
• PubChem SID: 162031753
• PubChem CID: 23160362

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.9688779
• LogD (pH = 7.4): 1.9688832
• Log P: 1.9688833
• Molar Refractivity: 34.8512 cm^3
• Polarizability: 12.842639 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 1.388
• Refractive Index: 1.491

Safety Information

• Storage Warning: KEEP COLD, TOXIC
• TSCA Listed: false

Product Information

• Purity: 95%