(2,3,5,6-tetrafluoro-4-propoxyphenyl)boronic acid

• ChemBase ID: 94523
• Molecular Formular: C9H9BF4O3
• Molecular Mass: 251.9705728
• Monoisotopic Mass: 252.05808743
• SMILES: B(c1c(c(c(c(c1F)F)OCCC)F)F)(O)O
• Canonical SMILES: CCCOc1c(F)c(F)c(c(c1F)F)B(O)O
• InChI: InChI=1S/C9H9BF4O3/c1-2-3-17-9-7(13)5(11)4(10(15)16)6(12)8(9)14/h15-16H,2-3H2,1H3
• InChIKey: IDDYYTHVGIJBNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,3,5,6-tetrafluoro-4-propoxyphenyl)boronic acid
• IUPAC Traditional name: 2,3,5,6-tetrafluoro-4-propoxyphenylboronic acid
• Synonyms: 4-Propoxy-2,3,5,6-tetrafluorophenylboronic acid; 4-Propoxy-2,3,5,6-tetrafluorobenzeneboronic acid; 4-丙氧基-2,3,5,6-四氟苯硼酸

Database IDs

• CAS Number: 871125-71-2
• MDL Number: MFCD07784384
• PubChem SID: 24884275; 162081177
• PubChem CID: 16218041

CALCULATED PROPERTIES

• Acid pKa: 7.5442343
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.7523162
• LogD (pH = 7.4): 2.5216362
• Log P: 2.7562
• Molar Refractivity: 47.2049 cm^3
• Polarizability: 18.952644 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134-143 °C; 134-143°C

Safety Information

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

Product Information

• Empirical Formula (Hill Notation): C9H9BF4O3

DETAILS

Sigma Aldrich - 657271

Packaging
2, 10 g in glass bottle