[4-(2-bromoethyl)phenyl]boronic acid

• ChemBase ID: 290678
• Molecular Formular: C8H10BBrO2
• Molecular Mass: 228.8788
• Monoisotopic Mass: 227.99572196
• SMILES: BrCCc1ccc(B(O)O)cc1
• Canonical SMILES: BrCCc1ccc(cc1)B(O)O
• InChI: InChI=1S/C8H10BBrO2/c10-6-5-7-1-3-8(4-2-7)9(11)12/h1-4,11-12H,5-6H2
• InChIKey: FFNGHXMQOMKXOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(2-bromoethyl)phenyl]boronic acid
• IUPAC Traditional name: 4-(2-bromoethyl)phenylboronic acid
• Synonyms: (4-(2-Bromoethyl)phenyl)boronic acid

Database IDs

• CAS Number: 137756-90-2
• PubChem SID: 180676209
• PubChem CID: 23254501

CALCULATED PROPERTIES

• Acid pKa: 8.8387165
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.5660021
• LogD (pH = 7.4): 2.5507495
• Log P: 2.5662
• Molar Refractivity: 48.2089 cm^3
• Polarizability: 19.840897 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%