(2,3-dihydro-1H-inden-5-yl)boronic acid

• ChemBase ID: 262651
• Molecular Formular: C9H11BO2
• Molecular Mass: 161.99344
• Monoisotopic Mass: 162.08520999
• SMILES: B(c1cc2c(cc1)CCC2)(O)O
• Canonical SMILES: OB(c1ccc2c(c1)CCC2)O
• InChI: InChI=1S/C9H11BO2/c11-10(12)9-5-4-7-2-1-3-8(7)6-9/h4-6,11-12H,1-3H2
• InChIKey: QWMCFBNRPCHLHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,3-dihydro-1H-inden-5-yl)boronic acid
• IUPAC Traditional name: 2,3-dihydro-1H-inden-5-ylboronic acid
• Synonyms: 2,3-dihydro-1H-inden-5-ylboranediol

Database IDs

• MDL Number: MFCD11183304
• PubChem SID: 164318561
• PubChem CID: 22240187

CALCULATED PROPERTIES

• Acid pKa: 8.859129
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.4663112
• LogD (pH = 7.4): 2.451747
• Log P: 2.4665
• Molar Refractivity: 43.4847 cm^3
• Polarizability: 18.172941 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 239 - 241°C
• Hydrophobicity(logP): 2.608

Product Information

• Purity: 95%