[4-(3-bromopropoxy)phenyl]boronic acid

• ChemBase ID: 91693
• Molecular Formular: C9H12BBrO3
• Molecular Mass: 258.90478
• Monoisotopic Mass: 258.00628664
• SMILES: B(c1ccc(cc1)OCCCBr)(O)O
• Canonical SMILES: BrCCCOc1ccc(cc1)B(O)O
• InChI: InChI=1S/C9H12BBrO3/c11-6-1-7-14-9-4-2-8(3-5-9)10(12)13/h2-5,12-13H,1,6-7H2
• InChIKey: BKESUWDVKSJULT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(3-bromopropoxy)phenyl]boronic acid
• IUPAC Traditional name: 4-(3-bromopropoxy)phenylboronic acid
• Synonyms: 4-(3-Bromopropoxy)benzeneboronic acid 98%; (4-(3-Bromopropoxy)phenyl)boronic acid

Database IDs

• CAS Number: 957034-33-2
• MDL Number: MFCD09258751
• PubChem SID: 162078392
• PubChem CID: 44119698

CALCULATED PROPERTIES

• Acid pKa: 8.879148
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2059197
• LogD (pH = 7.4): 2.192001
• Log P: 2.2061
• Molar Refractivity: 54.2589 cm^3
• Polarizability: 22.4728 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%