6,7-difluoroquinoline

• ChemBase ID: 255510
• Molecular Formular: C9H5F2N
• Molecular Mass: 165.1395064
• Monoisotopic Mass: 165.03900561
• SMILES: c1c(c(cc2c1nccc2)F)F
• Canonical SMILES: Fc1cc2ncccc2cc1F
• InChI: InChI=1S/C9H5F2N/c10-7-4-6-2-1-3-12-9(6)5-8(7)11/h1-5H
• InChIKey: IDDIQDVSYHYORP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-difluoroquinoline
• IUPAC Traditional name: 6,7-difluoroquinoline
• Synonyms: 6,7-difluoroquinoline

Database IDs

• CAS Number: 127827-50-3
• MDL Number: MFCD01939054
• PubChem SID: 164311420
• PubChem CID: 921294

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4138942
• LogD (pH = 7.4): 2.4162738
• Log P: 2.4163043
• Molar Refractivity: 40.4121 cm^3
• Polarizability: 16.251167 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 111°C
• Hydrophobicity(logP): 2.33

Product Information

• Purity: 95%