(5-acetyl-2-fluorophenyl)boronic acid

• ChemBase ID: 32889
• Molecular Formular: C8H8BFO3
• Molecular Mass: 181.9567232
• Monoisotopic Mass: 182.05505274
• SMILES: c1(c(ccc(c1)C(=O)C)F)B(O)O
• Canonical SMILES: OB(c1cc(ccc1F)C(=O)C)O
• InChI: InChI=1S/C8H8BFO3/c1-5(11)6-2-3-8(10)7(4-6)9(12)13/h2-4,12-13H,1H3
• InChIKey: FQVNUEBNRAIKBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-acetyl-2-fluorophenyl)boronic acid
• IUPAC Traditional name: 5-acetyl-2-fluorophenylboronic acid
• Synonyms: 3-Borono-4-fluoroacetophenone; 5-Acetyl-2-fluorobenzeneboronic acid; 5-Acetyl-2-fluorophenylboronic acid; 2-Fluoro-5-acetylphenylboronic acid; 5-乙酰基-2-氟苯硼酸

Database IDs

• CAS Number: 870777-29-0
• MDL Number: MFCD06656263
• PubChem SID: 160996196; 24883039
• PubChem CID: 2763247

CALCULATED PROPERTIES

• Acid pKa: 8.076257
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0866556
• LogD (pH = 7.4): 1.005127
• Log P: 1.0878
• Molar Refractivity: 41.2227 cm^3
• Polarizability: 16.997017 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 112-117 °C(lit.); 112-117°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold/Store under Argon
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C8H8BFO3

DETAILS

Sigma Aldrich - 639583

Other Notes
Contains varying amounts of anhydride
Packaging
1, 5 g in glass bottle