4-chloro-2-(difluoromethyl)pyridine

• ChemBase ID: 66199
• Molecular Formular: C6H4ClF2N
• Molecular Mass: 163.5524664
• Monoisotopic Mass: 163.00003325
• SMILES: c1(cc(ccn1)Cl)C(F)F
• Canonical SMILES: FC(c1nccc(c1)Cl)F
• InChI: InChI=1S/C6H4ClF2N/c7-4-1-2-10-5(3-4)6(8)9/h1-3,6H
• InChIKey: IYZZTRHKWXUPDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-(difluoromethyl)pyridine
• IUPAC Traditional name: 4-chloro-2-(difluoromethyl)pyridine
• Synonyms: 4-Chloro-2-(difluoromethyl)pyridine

Database IDs

• CAS Number: 1193104-11-8
• MDL Number: MFCD18802792
• PubChem SID: 162031938
• PubChem CID: 58154524

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.9056196
• LogD (pH = 7.4): 1.9056617
• Log P: 1.9056622
• Molar Refractivity: 33.4362 cm^3
• Polarizability: 12.784645 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%