[4-(4-bromophenyl)phenyl]boronic acid

• ChemBase ID: 87911
• Molecular Formular: C12H10BBrO2
• Molecular Mass: 276.9216
• Monoisotopic Mass: 275.99572196
• SMILES: Brc1ccc(cc1)c1ccc(cc1)B(O)O
• Canonical SMILES: Brc1ccc(cc1)c1ccc(cc1)B(O)O
• InChI: InChI=1S/C12H10BBrO2/c14-12-7-3-10(4-8-12)9-1-5-11(6-2-9)13(15)16/h1-8,15-16H
• InChIKey: HQAGDFJHKPSZHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(4-bromophenyl)phenyl]boronic acid
• IUPAC Traditional name: 4-(4-bromophenyl)phenylboronic acid
• Synonyms: 4-Bromobiphenyl-4'-boronic acid; 4'-BROMO-4-BIPHENYLBORONIC ACID

Database IDs

• CAS Number: 480996-05-2
• MDL Number: MFCD02251652
• PubChem SID: 162074951
• PubChem CID: 3841607

CALCULATED PROPERTIES

• Acid pKa: 8.75841
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.1157618
• LogD (pH = 7.4): 4.0974774
• Log P: 4.116
• Molar Refractivity: 63.3625 cm^3
• Polarizability: 27.136688 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 98%