5,7-dichloro-2,3-dihydro-1H-inden-1-ol

• ChemBase ID: 240169
• Molecular Formular: C9H8Cl2O
• Molecular Mass: 203.06522
• Monoisotopic Mass: 201.99522024
• SMILES: c12c(cc(cc1CCC2O)Cl)Cl
• Canonical SMILES: Clc1cc(Cl)c2c(c1)CCC2O
• InChI: InChI=1S/C9H8Cl2O/c10-6-3-5-1-2-8(12)9(5)7(11)4-6/h3-4,8,12H,1-2H2
• InChIKey: MSBZPTHVBLQOPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dichloro-2,3-dihydro-1H-inden-1-ol
• IUPAC Traditional name: 5,7-dichloro-2,3-dihydro-1H-inden-1-ol
• Synonyms: 5,7-dichloro-2,3-dihydro-1H-inden-1-ol

Database IDs

• MDL Number: MFCD11219513
• PubChem SID: 164296079
• PubChem CID: 61383958

CALCULATED PROPERTIES

• Acid pKa: 14.219931
• 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: 19.442354 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.944

Product Information

• Purity: 95%