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

• ChemBase ID: 32900
• Molecular Formular: C7H5BClF3O2
• Molecular Mass: 224.3726096
• Monoisotopic Mass: 224.00232214
• SMILES: c1(c(ccc(c1)Cl)C(F)(F)F)B(O)O
• Canonical SMILES: Clc1ccc(c(c1)B(O)O)C(F)(F)F
• InChI: InChI=1S/C7H5BClF3O2/c9-4-1-2-5(7(10,11)12)6(3-4)8(13)14/h1-3,13-14H
• InChIKey: ILPIBSAMAZDGRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-chloro-2-(trifluoromethyl)phenyl]boronic acid
• IUPAC Traditional name: 5-chloro-2-(trifluoromethyl)phenylboronic acid
• Synonyms: 5-Chloro-2-(trifluoromethyl)phenylboronic acid

Database IDs

• CAS Number: 1195945-67-5
• MDL Number: MFCD08274471
• PubChem SID: 160996207
• PubChem CID: 46736817

CALCULATED PROPERTIES

• Acid pKa: 8.293497
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.0399055
• LogD (pH = 7.4): 2.9886324
• Log P: 3.0406
• Molar Refractivity: 41.382 cm^3
• Polarizability: 16.7863 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%