(4-ethoxy-3-fluorophenyl)boronic acid

• ChemBase ID: 32854
• Molecular Formular: C8H10BFO3
• Molecular Mass: 183.9726032
• Monoisotopic Mass: 184.0707028
• SMILES: c1(cc(c(cc1)OCC)F)B(O)O
• Canonical SMILES: CCOc1ccc(cc1F)B(O)O
• InChI: InChI=1S/C8H10BFO3/c1-2-13-8-4-3-6(9(11)12)5-7(8)10/h3-5,11-12H,2H2,1H3
• InChIKey: ZONJMULNQBNBGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-ethoxy-3-fluorophenyl)boronic acid
• IUPAC Traditional name: 4-ethoxy-3-fluorophenylboronic acid
• Synonyms: 4-Borono-2-fluorophenetole; 4-Ethoxy-3-fluorobenzeneboronic acid; 4-Ethoxy-3-fluorophenylboronic acid; 4-Ethoxy-3-fluorobenzeneboronic acid; 4-Ethoxy-3-fluorophenylboronic acid; 4-乙氧基-3-氟苯硼酸

Database IDs

• CAS Number: 279263-10-4
• MDL Number: MFCD04115667
• PubChem SID: 160996161; 24880147
• PubChem CID: 2782821

CALCULATED PROPERTIES

• Acid pKa: 8.722854
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8688415
• LogD (pH = 7.4): 1.849033
• Log P: 1.8691
• Molar Refractivity: 42.0317 cm^3
• Polarizability: 17.606083 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• 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%
• Linear Formula: C2H5OC6H3(F)B(OH)2

DETAILS

Sigma Aldrich - 564044

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