(4-ethoxy-2,3,5,6-tetrafluorophenyl)boronic acid

• ChemBase ID: 94524
• Molecular Formular: C8H7BF4O3
• Molecular Mass: 237.9439928
• Monoisotopic Mass: 238.04243736
• SMILES: B(c1c(c(c(c(c1F)F)OCC)F)F)(O)O
• Canonical SMILES: CCOc1c(F)c(F)c(c(c1F)F)B(O)O
• InChI: InChI=1S/C8H7BF4O3/c1-2-16-8-6(12)4(10)3(9(14)15)5(11)7(8)13/h14-15H,2H2,1H3
• InChIKey: IPNVLSNRALXTDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-ethoxy-2,3,5,6-tetrafluorophenyl)boronic acid
• IUPAC Traditional name: 4-ethoxy-2,3,5,6-tetrafluorophenylboronic acid
• Synonyms: 4-Ethoxy-2,3,5,6-tetrafluorophenylboronic acid; 4-Ethoxy-2,3,5,6-tetrafluorobenzeneboronic acid; 4-乙氧基-2,3,5,6-四氟苯硼酸

Database IDs

• CAS Number: 871125-72-3
• MDL Number: MFCD07784385
• PubChem SID: 24884276; 162081178
• PubChem CID: 16218042

CALCULATED PROPERTIES

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 7.544407
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2837179
• LogD (pH = 7.4): 2.0531087
• Log P: 2.2876
• Molar Refractivity: 42.6809 cm^3
• Polarizability: 17.183773 Å^3
• Polar Surface Area: 49.69 Å^2

PROPERTIES

Physical Property

• Melting Point: 137-142 °C; 137-142°C

Safety Information

• Storage Warning: Corrosive
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Empirical Formula (Hill Notation): C8H7BF4O3

DETAILS

Sigma Aldrich - 657298

Packaging
2, 10 g in glass bottle