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

• ChemBase ID: 279575
• Molecular Formular: C10H8ClFO2
• Molecular Mass: 214.6207232
• Monoisotopic Mass: 214.0196854
• SMILES: c12C(=O)CC(c1c(cc(c2O)Cl)F)C
• Canonical SMILES: O=C1CC(c2c1c(O)c(cc2F)Cl)C
• InChI: InChI=1S/C10H8ClFO2/c1-4-2-7(13)9-8(4)6(12)3-5(11)10(9)14/h3-4,14H,2H2,1H3
• InChIKey: YHSCBHAZNLOAQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-4-fluoro-7-hydroxy-3-methyl-2,3-dihydro-1H-inden-1-one
• IUPAC Traditional name: 6-chloro-4-fluoro-7-hydroxy-3-methyl-2,3-dihydroinden-1-one
• Synonyms: 6-chloro-4-fluoro-7-hydroxy-3-methylindan-1-one

Database IDs

• MDL Number: MFCD08444560
• PubChem SID: 164335485
• PubChem CID: 16228043

CALCULATED PROPERTIES

• Acid pKa: 6.8486753
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.197886
• LogD (pH = 7.4): 2.570793
• Log P: 3.2167563
• Molar Refractivity: 51.2764 cm^3
• Polarizability: 19.296867 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.265

Product Information

• Purity: 95%