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

• ChemBase ID: 256119
• Molecular Formular: C10H9ClO2
• Molecular Mass: 196.63026
• Monoisotopic Mass: 196.02910721
• SMILES: C1(=O)c2c(C(C1)C)c(ccc2O)Cl
• Canonical SMILES: CC1CC(=O)c2c1c(Cl)ccc2O
• InChI: InChI=1S/C10H9ClO2/c1-5-4-8(13)10-7(12)3-2-6(11)9(5)10/h2-3,5,12H,4H2,1H3
• InChIKey: PPSMMWMVIIYEON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00463879
• PubChem SID: 164312029
• PubChem CID: 243735

CALCULATED PROPERTIES

• Acid pKa: 8.043061
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0728219
• LogD (pH = 7.4): 2.9857888
• Log P: 3.0740545
• Molar Refractivity: 51.06 cm^3
• Polarizability: 19.508823 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 55 - 57°C
• Hydrophobicity(logP): 3.408

Product Information

• Purity: 95%