4,5-dichloro-2,3-dihydro-1H-inden-1-one

• ChemBase ID: 270528
• Molecular Formular: C9H6Cl2O
• Molecular Mass: 201.04934
• Monoisotopic Mass: 199.97957017
• SMILES: c12c(C(=O)CC2)ccc(c1Cl)Cl
• Canonical SMILES: O=C1CCc2c1ccc(c2Cl)Cl
• InChI: InChI=1S/C9H6Cl2O/c10-7-3-1-5-6(9(7)11)2-4-8(5)12/h1,3H,2,4H2
• InChIKey: KYWOFYRNDCXWHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dichloro-2,3-dihydro-1H-inden-1-one
• IUPAC Traditional name: 4,5-dichloro-2,3-dihydroinden-1-one
• Synonyms: 4,5-dichloro-2,3-dihydro-1H-inden-1-one

Database IDs

• CAS Number: 69392-64-9
• MDL Number: MFCD13190286
• PubChem SID: 164326438
• PubChem CID: 22903622

CALCULATED PROPERTIES

• Acid pKa: 15.536537
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0446453
• LogD (pH = 7.4): 3.0446453
• Log P: 3.0446453
• Molar Refractivity: 49.3353 cm^3
• Polarizability: 18.990192 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 82 - 84°C
• Hydrophobicity(logP): 3.124

Product Information

• Purity: 95%; 98%