5,7-difluoroquinoline

• ChemBase ID: 256528
• Molecular Formular: C9H5F2N
• Molecular Mass: 165.1395064
• Monoisotopic Mass: 165.03900561
• SMILES: c1(c2c(cc(c1)F)nccc2)F
• Canonical SMILES: Fc1cc(F)c2c(c1)nccc2
• InChI: InChI=1S/C9H5F2N/c10-6-4-8(11)7-2-1-3-12-9(7)5-6/h1-5H
• InChIKey: IRTWLWBEQPMVNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-difluoroquinoline
• IUPAC Traditional name: 5,7-difluoroquinoline
• Synonyms: 5,7-difluoroquinoline

Database IDs

• CAS Number: 34522-72-0
• MDL Number: MFCD00474638
• PubChem SID: 164312438
• PubChem CID: 3015686

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4112718
• LogD (pH = 7.4): 2.4162407
• Log P: 2.4163043
• Molar Refractivity: 40.4121 cm^3
• Polarizability: 16.257816 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76 - 78°C
• Hydrophobicity(logP): 2.4

Product Information

• Purity: 95%; 97%