(7-bromo-1H-indol-2-yl)boronic acid

• ChemBase ID: 75792
• Molecular Formular: C8H7BBrNO2
• Molecular Mass: 239.86168
• Monoisotopic Mass: 238.97532087
• SMILES: Brc1c2c(ccc1)cc([nH]2)B(O)O
• Canonical SMILES: OB(c1cc2c([nH]1)c(Br)ccc2)O
• InChI: InChI=1S/C8H7BBrNO2/c10-6-3-1-2-5-4-7(9(12)13)11-8(5)6/h1-4,11-13H
• InChIKey: KLQBMECATXATSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (7-bromo-1H-indol-2-yl)boronic acid
• IUPAC Traditional name: 7-bromo-1H-indol-2-ylboronic acid
• Synonyms: (7-Bromo-1H-indol-2-yl)boronic acid; 2-Borono-7-bromo-1H-indole; 7-Bromo-1H-indole-2-boronic acid

Database IDs

• CAS Number: 957120-89-7
• MDL Number: MFCD09800883
• PubChem SID: 162040710
• PubChem CID: 44118629

CALCULATED PROPERTIES

• Acid pKa: 9.094078
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 2.47559
• LogD (pH = 7.4): 2.4670517
• Log P: 2.4757
• Molar Refractivity: 48.5661 cm^3
• Polarizability: 21.48675 Å^3
• Polar Surface Area: 56.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%