4-fluoro-7-hydroxy-3-methyl-2,3-dihydro-1H-inden-1-one

• ChemBase ID: 250408
• Molecular Formular: C10H9FO2
• Molecular Mass: 180.1756632
• Monoisotopic Mass: 180.05865775
• SMILES: C1(=O)c2c(C(C1)C)c(ccc2O)F
• Canonical SMILES: CC1CC(=O)c2c1c(F)ccc2O
• InChI: InChI=1S/C10H9FO2/c1-5-4-8(13)10-7(12)3-2-6(11)9(5)10/h2-3,5,12H,4H2,1H3
• InChIKey: APMLKHHZAUIDJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-7-hydroxy-3-methyl-2,3-dihydro-1H-inden-1-one
• IUPAC Traditional name: 4-fluoro-7-hydroxy-3-methyl-2,3-dihydroinden-1-one
• Synonyms: 4-Fluoro-7-hydroxy-3-methyl-indan-1-one

Database IDs

• MDL Number: MFCD07346352
• PubChem SID: 164306318
• PubChem CID: 16226761

CALCULATED PROPERTIES

• Acid pKa: 8.29584
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6120224
• LogD (pH = 7.4): 2.561149
• Log P: 2.6127117
• Molar Refractivity: 46.4716 cm^3
• Polarizability: 17.326632 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 47 - 49°C
• Hydrophobicity(logP): 2.838

Product Information

• Purity: 95%