[5-chloro-2-(trifluoromethoxy)phenyl]boronic acid

• ChemBase ID: 802025
• Molecular Formular: C7H5BClF3O3
• Molecular Mass: 240.3720096
• Monoisotopic Mass: 239.99723676
• SMILES: B(O)(O)c1c(ccc(c1)Cl)OC(F)(F)F
• Canonical SMILES: Clc1ccc(c(c1)B(O)O)OC(F)(F)F
• InChI: InChI=1S/C7H5BClF3O3/c9-4-1-2-6(15-7(10,11)12)5(3-4)8(13)14/h1-3,13-14H
• InChIKey: UCZWBMQPOWTYNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-chloro-2-(trifluoromethoxy)phenyl]boronic acid
• IUPAC Traditional name: 5-chloro-2-(trifluoromethoxy)phenylboronic acid
• Synonyms: 5-CHLORO-2-(TRIFLUOROMETHOXY)PHENYLBORONIC ACID

Database IDs

• CAS Number: 870822-78-9

CALCULATED PROPERTIES

• Acid pKa: 8.219285
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.8394763
• LogD (pH = 7.4): 3.7792935
• Log P: 3.8403
• Molar Refractivity: 38.4786 cm^3
• Polarizability: 17.587818 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%