4-(1,1-difluoroethyl)pyridine

• ChemBase ID: 66120
• Molecular Formular: C7H7F2N
• Molecular Mass: 143.1339864
• Monoisotopic Mass: 143.05465567
• SMILES: c1cc(ccn1)C(C)(F)F
• Canonical SMILES: CC(c1ccncc1)(F)F
• InChI: InChI=1S/C7H7F2N/c1-7(8,9)6-2-4-10-5-3-6/h2-5H,1H3
• InChIKey: IEUYVLHLIXKLHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1,1-difluoroethyl)pyridine
• IUPAC Traditional name: 4-(1,1-difluoroethyl)pyridine
• Synonyms: 4-(1,1-Difluoroethyl)pyridine

Database IDs

• CAS Number: 114490-29-8
• MDL Number: MFCD12404950
• PubChem SID: 162031859
• PubChem CID: 640479

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.306009
• LogD (pH = 7.4): 1.3914864
• Log P: 1.3927242
• Molar Refractivity: 34.0069 cm^3
• Polarizability: 12.593301 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%