[4-(2-phenyl-1H-1,3-benzodiazol-1-yl)phenyl]boronic acid

• ChemBase ID: 289256
• Molecular Formular: C19H15BN2O2
• Molecular Mass: 314.1456
• Monoisotopic Mass: 314.12265813
• SMILES: OB(c1ccc(n2c(c3ccccc3)nc3ccccc23)cc1)O
• Canonical SMILES: OB(c1ccc(cc1)n1c(nc2c1cccc2)c1ccccc1)O
• InChI: InChI=1S/C19H15BN2O2/c23-20(24)15-10-12-16(13-11-15)22-18-9-5-4-8-17(18)21-19(22)14-6-2-1-3-7-14/h1-13,23-24H
• InChIKey: RCOAUYBPVRIYBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(2-phenyl-1H-1,3-benzodiazol-1-yl)phenyl]boronic acid
• IUPAC Traditional name: 4-(2-phenyl-1,3-benzodiazol-1-yl)phenylboronic acid
• Synonyms: (4-(2-Phenyl-1H-benzo[d]imidazol-1-yl)phenyl)boronic acid; (4-(2-phenyl-1h-benzimidazol-1-yl)phenyl)boronic acid

Database IDs

• CAS Number: 867044-33-5
• PubChem SID: 180674787
• PubChem CID: 23160219

CALCULATED PROPERTIES

• Acid pKa: 9.009316
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.900795
• LogD (pH = 7.4): 4.9519596
• Log P: 4.9633
• Molar Refractivity: 109.6092 cm^3
• Polarizability: 38.53292 Å^3
• Polar Surface Area: 58.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%