(3-acetyl-4-fluorophenyl)boronic acid

• ChemBase ID: 290819
• Molecular Formular: C8H8BFO3
• Molecular Mass: 181.9567232
• Monoisotopic Mass: 182.05505274
• SMILES: Fc1ccc(B(O)O)cc1C(=O)C
• Canonical SMILES: OB(c1ccc(c(c1)C(=O)C)F)O
• InChI: InChI=1S/C8H8BFO3/c1-5(11)7-4-6(9(12)13)2-3-8(7)10/h2-4,12-13H,1H3
• InChIKey: SLTQXKDHZMXMNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-acetyl-4-fluorophenyl)boronic acid
• IUPAC Traditional name: 3-acetyl-4-fluorophenylboronic acid
• Synonyms: (3-Acetyl-4-fluorophenyl)boronic acid

Database IDs

• CAS Number: 850198-68-4
• PubChem SID: 180676350
• PubChem CID: 54758867

CALCULATED PROPERTIES

• Acid pKa: 8.680681
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0875151
• LogD (pH = 7.4): 1.0657377
• Log P: 1.0878
• Molar Refractivity: 41.2227 cm^3
• Polarizability: 16.996517 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%