5-bromo-2,3-dihydro-1H-inden-1-ol

• ChemBase ID: 266138
• Molecular Formular: C9H9BrO
• Molecular Mass: 213.07116
• Monoisotopic Mass: 211.98367691
• SMILES: c12c(ccc(c1)Br)C(CC2)O
• Canonical SMILES: Brc1ccc2c(c1)CCC2O
• InChI: InChI=1S/C9H9BrO/c10-7-2-3-8-6(5-7)1-4-9(8)11/h2-3,5,9,11H,1,4H2
• InChIKey: DRXIUUZVRAOHBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 34598-50-0
• MDL Number: MFCD06808667
• PubChem SID: 164322048
• PubChem CID: 13486299

CALCULATED PROPERTIES

• Acid pKa: 14.4433775
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.518873
• LogD (pH = 7.4): 2.518873
• Log P: 2.518873
• Molar Refractivity: 48.0775 cm^3
• Polarizability: 18.450344 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69 - 71°C
• Hydrophobicity(logP): 2.381

Product Information

• Purity: 95%; 98%