4,7-difluoro-2,3-dihydro-1H-inden-1-ol

• ChemBase ID: 241773
• Molecular Formular: C9H8F2O
• Molecular Mass: 170.1560264
• Monoisotopic Mass: 170.05432132
• SMILES: c12c(CCC2O)c(ccc1F)F
• Canonical SMILES: Fc1ccc(c2c1CCC2O)F
• InChI: InChI=1S/C9H8F2O/c10-6-2-3-7(11)9-5(6)1-4-8(9)12/h2-3,8,12H,1,4H2
• InChIKey: RZXSYFQBZXUXMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,7-difluoro-2,3-dihydro-1H-inden-1-ol
• IUPAC Traditional name: 4,7-difluoro-2,3-dihydro-1H-inden-1-ol
• Synonyms: 4,7-difluoro-2,3-dihydro-1H-inden-1-ol

Database IDs

• MDL Number: MFCD11219516
• PubChem SID: 164297683
• PubChem CID: 598153

CALCULATED PROPERTIES

• Acid pKa: 13.988443
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.0355241
• LogD (pH = 7.4): 2.0355241
• Log P: 2.0355241
• Molar Refractivity: 40.8875 cm^3
• Polarizability: 15.10023 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.804

Product Information

• Purity: 95%