(3-ethoxy-2,4,6-trifluorophenyl)boronic acid

• ChemBase ID: 94520
• Molecular Formular: C8H8BF3O3
• Molecular Mass: 219.9535296
• Monoisotopic Mass: 220.05185918
• SMILES: B(c1c(c(c(cc1F)F)OCC)F)(O)O
• Canonical SMILES: CCOc1c(F)cc(c(c1F)B(O)O)F
• InChI: InChI=1S/C8H8BF3O3/c1-2-15-8-5(11)3-4(10)6(7(8)12)9(13)14/h3,13-14H,2H2,1H3
• InChIKey: SGJHUHAGELVQDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-ethoxy-2,4,6-trifluorophenyl)boronic acid
• IUPAC Traditional name: 3-ethoxy-2,4,6-trifluorophenylboronic acid
• Synonyms: 3-Ethoxy-2,4,6-trifluorophenylboronic acid; 3-Ethoxy-2,4,6-Trifluorobenzeneboronic acid; (3-Ethoxy-2,4,6-trifluorophenyl)boronic acid; 3-乙氧基-2,4,6-三氟苯基硼酸

Database IDs

• CAS Number: 871125-69-8
• MDL Number: MFCD07784381
• PubChem SID: 24884272; 162081174
• PubChem CID: 16218038

CALCULATED PROPERTIES

• Acid pKa: 7.6434164
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1450064
• LogD (pH = 7.4): 1.9523795
• Log P: 2.1481
• Molar Refractivity: 42.4645 cm^3
• Polarizability: 17.270723 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119-123 °C; 119-123°C

Safety Information

• Storage Warning: Corrosive
• German water hazard class: 3

Product Information

• Purity: ≥95%; 95+%
• Empirical Formula (Hill Notation): C8H8BF3O3

DETAILS

Sigma Aldrich - 657247

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