5-chloro-2,3-dihydro-1H-inden-2-one

• ChemBase ID: 285141
• Molecular Formular: C9H7ClO
• Molecular Mass: 166.60428
• Monoisotopic Mass: 166.01854252
• SMILES: c12c(CC(=O)C1)ccc(c2)Cl
• Canonical SMILES: O=C1Cc2c(C1)cc(cc2)Cl
• InChI: InChI=1S/C9H7ClO/c10-8-2-1-6-4-9(11)5-7(6)3-8/h1-3H,4-5H2
• InChIKey: MMMPPHUZDOMQDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2,3-dihydro-1H-inden-2-one
• IUPAC Traditional name: 5-chloro-1,3-dihydroinden-2-one
• Synonyms: 5-chloro-2,3-dihydro-1H-inden-2-one

Database IDs

• MDL Number: MFCD09744099
• PubChem SID: 180670672
• PubChem CID: 21837535

CALCULATED PROPERTIES

• Acid pKa: 14.363578
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4057584
• LogD (pH = 7.4): 2.4057581
• Log P: 2.4057584
• Molar Refractivity: 44.3854 cm^3
• Polarizability: 17.056257 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.949

Product Information

• Purity: 95%