5,6-dichloro-2,3-dihydro-1H-inden-1-one

• ChemBase ID: 288594
• Molecular Formular: C9H6Cl2O
• Molecular Mass: 201.04934
• Monoisotopic Mass: 199.97957017
• SMILES: O=C1CCc2c1cc(Cl)c(Cl)c2
• Canonical SMILES: O=C1CCc2c1cc(Cl)c(c2)Cl
• InChI: InChI=1S/C9H6Cl2O/c10-7-3-5-1-2-9(12)6(5)4-8(7)11/h3-4H,1-2H2
• InChIKey: KSTYRFWOQUWBCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dichloro-2,3-dihydro-1H-inden-1-one
• IUPAC Traditional name: 5,6-dichloro-2,3-dihydroinden-1-one
• Synonyms: 5,6-Dichloro-2,3-dihydro-1H-inden-1-one; 5,6-DICHLORO-INDANONE

Database IDs

• CAS Number: 68755-31-7
• PubChem SID: 180674125
• PubChem CID: 22903609

CALCULATED PROPERTIES

• Acid pKa: 15.911215
• 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: 18.987803 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%