[4-(2-bromoacetyl)-3-fluorophenyl]boronic acid

• ChemBase ID: 32833
• Molecular Formular: C8H7BBrFO3
• Molecular Mass: 260.8527832
• Monoisotopic Mass: 259.9655647
• SMILES: c1(cc(c(cc1)C(=O)CBr)F)B(O)O
• Canonical SMILES: BrCC(=O)c1ccc(cc1F)B(O)O
• InChI: InChI=1S/C8H7BBrFO3/c10-4-8(12)6-2-1-5(9(13)14)3-7(6)11/h1-3,13-14H,4H2
• InChIKey: BXVHKBNJUHSCRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(2-bromoacetyl)-3-fluorophenyl]boronic acid
• IUPAC Traditional name: 4-(2-bromoacetyl)-3-fluorophenylboronic acid
• Synonyms: 4-Bromoacetyl-3-fluorobenzeneboronic acid; 4-Bromoacetyl-3-fluorophenylboronic acid

Database IDs

• CAS Number: 481725-36-4
• MDL Number: MFCD06796423
• PubChem SID: 160996140
• PubChem CID: 12133028

CALCULATED PROPERTIES

• Acid pKa: 8.436625
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7417005
• LogD (pH = 7.4): 1.7042085
• Log P: 1.7422
• Molar Refractivity: 48.9594 cm^3
• Polarizability: 19.927526 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 98%