(4-acetyl-3-fluorophenyl)boronic acid

• ChemBase ID: 32821
• Molecular Formular: C8H8BFO3
• Molecular Mass: 181.9567232
• Monoisotopic Mass: 182.05505274
• SMILES: c1(cc(c(cc1)C(=O)C)F)B(O)O
• Canonical SMILES: OB(c1ccc(c(c1)F)C(=O)C)O
• InChI: InChI=1S/C8H8BFO3/c1-5(11)7-3-2-6(9(12)13)4-8(7)10/h2-4,12-13H,1H3
• InChIKey: YHEPWJRNHLTYSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-acetyl-3-fluorophenyl)boronic acid
• IUPAC Traditional name: 4-acetyl-3-fluorophenylboronic acid
• Synonyms: 4'-Borono-2'-fluoroacetophenone; 4-Acetyl-3-fluorobenzeneboronic acid; 4-Acetyl-3-fluorophenylboronic acid

Database IDs

• CAS Number: 481725-35-3
• MDL Number: MFCD06796422
• PubChem SID: 160996128
• PubChem CID: 12133027

CALCULATED PROPERTIES

• Acid pKa: 8.449498
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0873151
• LogD (pH = 7.4): 1.0508724
• Log P: 1.0878
• Molar Refractivity: 41.2227 cm^3
• Polarizability: 16.997974 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive; IRRITANT, CORROSIVE
• TSCA Listed: false

Product Information

• Purity: 98%