[3-chloro-4-(trifluoromethoxy)phenyl]boronic acid

• ChemBase ID: 802024
• Molecular Formular: C7H5BClF3O3
• Molecular Mass: 240.3720096
• Monoisotopic Mass: 239.99723676
• SMILES: B(O)(O)c1cc(c(cc1)OC(F)(F)F)Cl
• Canonical SMILES: Clc1cc(ccc1OC(F)(F)F)B(O)O
• InChI: InChI=1S/C7H5BClF3O3/c9-5-3-4(8(13)14)1-2-6(5)15-7(10,11)12/h1-3,13-14H
• InChIKey: LNHZFDNECMPGHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-chloro-4-(trifluoromethoxy)phenyl]boronic acid
• IUPAC Traditional name: 3-chloro-4-(trifluoromethoxy)phenylboronic acid
• Synonyms: 3-CHLORO-4-(TRIFLUOROMETHOXY)PHENYLBORONIC ACID

Database IDs

• CAS Number: 870822-79-0

CALCULATED PROPERTIES

• Log P: 3.8403
• Molar Refractivity: 38.4786 cm^3
• Polarizability: 17.609024 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 8.719378
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.8400395
• LogD (pH = 7.4): 3.8200755

PROPERTIES

Product Information

• Purity: 98%