4-fluoro-2,3-dihydro-1H-inden-1-ol

• ChemBase ID: 285489
• Molecular Formular: C9H9FO
• Molecular Mass: 152.1655632
• Monoisotopic Mass: 152.06374313
• SMILES: c12c(C(CC1)O)cccc2F
• Canonical SMILES: OC1CCc2c1cccc2F
• InChI: InChI=1S/C9H9FO/c10-8-3-1-2-7-6(8)4-5-9(7)11/h1-3,9,11H,4-5H2
• InChIKey: ORUNCRYHQOWNDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11219496
• PubChem SID: 180671020
• PubChem CID: 59202298

CALCULATED PROPERTIES

• Acid pKa: 14.360368
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.8928223
• LogD (pH = 7.4): 1.8928221
• Log P: 1.8928223
• Molar Refractivity: 40.6711 cm^3
• Polarizability: 15.330284 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59 - 61°C
• Hydrophobicity(logP): 1.661

Product Information

• Purity: 95%