(3-acetyl-2-fluorophenyl)boronic acid

• ChemBase ID: 142689
• Molecular Formular: C8H8BFO3
• Molecular Mass: 181.9567232
• Monoisotopic Mass: 182.05505274
• SMILES: B(c1cccc(c1F)C(=O)C)(O)O
• Canonical SMILES: OB(c1cccc(c1F)C(=O)C)O
• InChI: InChI=1S/C8H8BFO3/c1-5(11)6-3-2-4-7(8(6)10)9(12)13/h2-4,12-13H,1H3
• InChIKey: SEMRLZGDJZRZMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-acetyl-2-fluorophenyl)boronic acid
• IUPAC Traditional name: 3-acetyl-2-fluorophenylboronic acid
• Synonyms: 3-Acetyl-2-fluorophenylboronic acid; 3-ACETYL-2-FLUOROPHENYLBORONIC ACID; 3-乙酰基-2-氟苯硼酸

Database IDs

• CAS Number: 870778-95-3
• MDL Number: MFCD07369741
• PubChem SID: 24883813; 162236915
• PubChem CID: 16217905

CALCULATED PROPERTIES

• Acid pKa: 8.095765
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0867058
• LogD (pH = 7.4): 1.0084486
• Log P: 1.0878
• Molar Refractivity: 41.2227 cm^3
• Polarizability: 16.999043 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• 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 - 651249

Other Notes
Contains varying amounts of anhydride
Packaging
2, 10 g in glass bottle