[2-chloro-6-(trifluoromethyl)phenyl]boronic acid

• ChemBase ID: 32688
• Molecular Formular: C7H5BClF3O2
• Molecular Mass: 224.3726096
• Monoisotopic Mass: 224.00232214
• SMILES: c1ccc(c(c1C(F)(F)F)B(O)O)Cl
• Canonical SMILES: OB(c1c(Cl)cccc1C(F)(F)F)O
• InChI: InChI=1S/C7H5BClF3O2/c9-5-3-1-2-4(7(10,11)12)6(5)8(13)14/h1-3,13-14H
• InChIKey: ARGDVPMTQZNUBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-chloro-6-(trifluoromethyl)phenyl]boronic acid
• IUPAC Traditional name: 2-chloro-6-(trifluoromethyl)phenylboronic acid
• Synonyms: 2-Chloro-6-(trifluoromethyl)phenylboronic acid; 2-Chloro-6-(trifluoromethyl)benzeneboronic acid

Database IDs

• CAS Number: 851756-52-0
• MDL Number: MFCD09037968
• PubChem SID: 160995995
• PubChem CID: 44558146

CALCULATED PROPERTIES

• Acid pKa: 8.060163
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.0394125
• LogD (pH = 7.4): 2.9550881
• Log P: 3.0406
• Molar Refractivity: 41.382 cm^3
• Polarizability: 16.796694 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 98%