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

• ChemBase ID: 294472
• Molecular Formular: C9H7ClO
• Molecular Mass: 166.60428
• Monoisotopic Mass: 166.01854252
• SMILES: O=C1Cc2c(c(Cl)ccc2)C1
• Canonical SMILES: O=C1Cc2c(C1)cccc2Cl
• InChI: InChI=1S/C9H7ClO/c10-9-3-1-2-6-4-7(11)5-8(6)9/h1-3H,4-5H2
• InChIKey: OTJSQABZKAMVSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2,3-dihydro-1H-inden-2-one
• IUPAC Traditional name: 4-chloro-1,3-dihydroinden-2-one
• Synonyms: 4-Chloro-1H-inden-2(3H)-one

Database IDs

• CAS Number: 74124-90-6
• MDL Number: MFCD09744094
• PubChem SID: 180680003
• PubChem CID: 19874602

CALCULATED PROPERTIES

• Acid pKa: 13.878291
• 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: 17.059813 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%