(2,5-dibromophenyl)boronic acid

• ChemBase ID: 32598
• Molecular Formular: C6H5BBr2O2
• Molecular Mass: 279.7217
• Monoisotopic Mass: 277.8749338
• SMILES: c1(c(ccc(c1)Br)Br)B(O)O
• Canonical SMILES: Brc1ccc(c(c1)B(O)O)Br
• InChI: InChI=1S/C6H5BBr2O2/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,10-11H
• InChIKey: CMLBXUUGERIZOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,5-dibromophenyl)boronic acid
• IUPAC Traditional name: 2,5-dibromophenylboronic acid
• Synonyms: 2,5-Dibromophenylboronic acid

Database IDs

• CAS Number: 1008106-93-1
• MDL Number: MFCD09743927
• PubChem SID: 160995905
• PubChem CID: 10039281

CALCULATED PROPERTIES

• Acid pKa: 8.392506
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.2228472
• LogD (pH = 7.4): 3.1815362
• Log P: 3.2234
• Molar Refractivity: 45.8491 cm^3
• Polarizability: 19.476913 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%