[2-chloro-3-(trifluoromethyl)phenyl]boronic acid

• ChemBase ID: 32661
• Molecular Formular: C7H5BClF3O2
• Molecular Mass: 224.3726096
• Monoisotopic Mass: 224.00232214
• SMILES: c1(c(c(ccc1)C(F)(F)F)Cl)B(O)O
• Canonical SMILES: OB(c1cccc(c1Cl)C(F)(F)F)O
• InChI: InChI=1S/C7H5BClF3O2/c9-6-4(7(10,11)12)2-1-3-5(6)8(13)14/h1-3,13-14H
• InChIKey: NEHJDQKHVZYUAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-chloro-3-(trifluoromethyl)phenyl]boronic acid
• IUPAC Traditional name: 2-chloro-3-(trifluoromethyl)phenylboronic acid
• Synonyms: 2-Chloro-3-(trifluoromethyl)benzeneboronic acid 98%; 2-Chloro-3-(trifluoromethyl)phenylboronic acid

Database IDs

• CAS Number: 957061-11-9
• MDL Number: MFCD09258745
• PubChem SID: 160995968
• PubChem CID: 44558143

CALCULATED PROPERTIES

• Acid pKa: 8.33372
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.039967
• LogD (pH = 7.4): 2.9929862
• Log P: 3.0406
• Molar Refractivity: 41.382 cm^3
• Polarizability: 16.806475 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 77-79°C

Safety Information

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

Product Information

• Purity: 96%