[2,3,5,6-tetrafluoro-4-(propan-2-yloxy)phenyl]boronic acid

• ChemBase ID: 94522
• Molecular Formular: C9H9BF4O3
• Molecular Mass: 251.9705728
• Monoisotopic Mass: 252.05808743
• SMILES: B(c1c(c(c(c(c1F)F)OC(C)C)F)F)(O)O
• Canonical SMILES: CC(Oc1c(F)c(F)c(c(c1F)F)B(O)O)C
• InChI: InChI=1S/C9H9BF4O3/c1-3(2)17-9-7(13)5(11)4(10(15)16)6(12)8(9)14/h3,15-16H,1-2H3
• InChIKey: YOXGBYWSEKQTAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2,3,5,6-tetrafluoro-4-(propan-2-yloxy)phenyl]boronic acid
• IUPAC Traditional name: 2,3,5,6-tetrafluoro-4-isopropoxyphenylboronic acid
• Synonyms: 4-Isopropoxy-2,3,5,6-tetrafluorophenylboronic acid; 4-Isopropoxy-2,3,5,6-tetrafluorobenzeneboronic acid; 4-异丙氧基-2,3,5,6-四氟苯基硼酸

Database IDs

• CAS Number: 871126-28-2
• MDL Number: MFCD07784383
• PubChem SID: 162081176; 24884274
• PubChem CID: 16218040

CALCULATED PROPERTIES

• Acid pKa: 7.542573
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6968014
• LogD (pH = 7.4): 2.4654388
• Log P: 2.7007
• Molar Refractivity: 47.0997 cm^3
• Polarizability: 18.95252 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 138-142 °C; 138-142°C

Safety Information

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

Product Information

• Empirical Formula (Hill Notation): C9H9BF4O3

DETAILS

Sigma Aldrich - 657263

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