3-(1,1-difluoroethyl)pyridine

• ChemBase ID: 65488
• Molecular Formular: C7H7F2N
• Molecular Mass: 143.1339864
• Monoisotopic Mass: 143.05465567
• SMILES: c1c(cccn1)C(C)(F)F
• Canonical SMILES: CC(c1cccnc1)(F)F
• InChI: InChI=1S/C7H7F2N/c1-7(8,9)6-3-2-4-10-5-6/h2-5H,1H3
• InChIKey: WFCYXXQJORJHPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,1-difluoroethyl)pyridine
• IUPAC Traditional name: 3-(1,1-difluoroethyl)pyridine
• Synonyms: 3-(1,1-Difluoroethyl)pyridine

Database IDs

• CAS Number: 114468-03-0
• MDL Number: MFCD12404951
• PubChem SID: 162031227
• PubChem CID: 640478

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.363111
• LogD (pH = 7.4): 1.3923353
• Log P: 1.3927242
• Molar Refractivity: 34.0069 cm^3
• Polarizability: 12.593868 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%