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

• ChemBase ID: 291707
• Molecular Formular: C9H8Cl2O
• Molecular Mass: 203.06522
• Monoisotopic Mass: 201.99522024
• SMILES: OC1CCc2c1cc(Cl)c(Cl)c2
• Canonical SMILES: OC1CCc2c1cc(Cl)c(c2)Cl
• InChI: InChI=1S/C9H8Cl2O/c10-7-3-5-1-2-9(12)6(5)4-8(7)11/h3-4,9,12H,1-2H2
• InChIKey: BVMSVJNZBKHOLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dichloro-2,3-dihydro-1H-inden-1-ol
• IUPAC Traditional name: 5,6-dichloro-2,3-dihydro-1H-inden-1-ol
• Synonyms: 5,6-Dichloro-2,3-dihydro-1H-inden-1-ol

Database IDs

• CAS Number: 130569-31-2
• MDL Number: MFCD11219512
• PubChem SID: 180677238
• PubChem CID: 19919524

CALCULATED PROPERTIES

• Acid pKa: 14.358863
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.9582098
• LogD (pH = 7.4): 2.9582095
• Log P: 2.9582098
• Molar Refractivity: 50.0643 cm^3
• Polarizability: 19.461605 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%