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

• ChemBase ID: 32677
• Molecular Formular: C7H5BClF3O3
• Molecular Mass: 240.3720096
• Monoisotopic Mass: 239.99723676
• SMILES: c1(c(ccc(c1)OC(F)(F)F)Cl)B(O)O
• Canonical SMILES: OB(c1cc(ccc1Cl)OC(F)(F)F)O
• InChI: InChI=1S/C7H5BClF3O3/c9-6-2-1-4(15-7(10,11)12)3-5(6)8(13)14/h1-3,13-14H
• InChIKey: BAEHYECKXGVYKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1022922-16-2
• MDL Number: MFCD06656267
• PubChem SID: 160995984
• PubChem CID: 2763238

CALCULATED PROPERTIES

• Acid pKa: 8.277195
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.839579
• LogD (pH = 7.4): 3.7864594
• Log P: 3.8403
• Molar Refractivity: 38.4786 cm^3
• Polarizability: 17.59555 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: 95+%; 98%