3-bromo-4-(difluoromethyl)pyridine

• ChemBase ID: 58866
• Molecular Formular: C6H4BrF2N
• Molecular Mass: 208.0034664
• Monoisotopic Mass: 206.94951757
• SMILES: c1c(c(ccn1)C(F)F)Br
• Canonical SMILES: FC(c1ccncc1Br)F
• InChI: InChI=1S/C6H4BrF2N/c7-5-3-10-2-1-4(5)6(8)9/h1-3,6H
• InChIKey: KCMMLUVZVBBEFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-4-(difluoromethyl)pyridine
• IUPAC Traditional name: 3-bromo-4-(difluoromethyl)pyridine
• Synonyms: 3-Bromo-4-(difluoromethyl)pyridine

Database IDs

• CAS Number: 114468-05-2
• MDL Number: MFCD18257232
• PubChem SID: 162063629
• PubChem CID: 640481

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.9112601
• LogD (pH = 7.4): 1.9133868
• Log P: 1.913414
• Molar Refractivity: 36.6079 cm^3
• Polarizability: 13.93349 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%