(1H-inden-3-yl)boronic acid

• ChemBase ID: 144547
• Molecular Formular: C9H9BO2
• Molecular Mass: 159.97756
• Monoisotopic Mass: 160.06955993
• SMILES: B(C1=CCc2c1cccc2)(O)O
• Canonical SMILES: OB(C1=CCc2c1cccc2)O
• InChI: InChI=1S/C9H9BO2/c11-10(12)9-6-5-7-3-1-2-4-8(7)9/h1-4,6,11-12H,5H2
• InChIKey: UKTIFJNXKPQLBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1H-inden-3-yl)boronic acid
• IUPAC Traditional name: 3H-inden-1-ylboronic acid
• Synonyms: 1H-Inden-3-ylboronic acid

Database IDs

• MDL Number: MFCD03002364
• PubChem SID: 162238759
• PubChem CID: 55250658

CALCULATED PROPERTIES

• Acid pKa: 17.760784
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.4557
• LogD (pH = 7.4): 1.4557
• Log P: 1.4557
• Molar Refractivity: 44.5127 cm^3
• Polarizability: 18.178743 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 177-185 °C

Safety Information

• German water hazard class: 2

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C9H9BO2

DETAILS

Sigma Aldrich - 716480

Packaging
1, 5 g in glass bottle