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

• ChemBase ID: 32791
• Molecular Formular: C7H5BClF3O2
• Molecular Mass: 224.3726096
• Monoisotopic Mass: 224.00232214
• SMILES: c1(cc(cc(c1)C(F)(F)F)Cl)B(O)O
• Canonical SMILES: Clc1cc(cc(c1)C(F)(F)F)B(O)O
• InChI: InChI=1S/C7H5BClF3O2/c9-6-2-4(7(10,11)12)1-5(3-6)8(13)14/h1-3,13-14H
• InChIKey: VRZOZHNVFRLIPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-chloro-5-(trifluoromethyl)phenyl]boronic acid
• IUPAC Traditional name: 3-chloro-5-(trifluoromethyl)phenylboronic acid
• Synonyms: 3-Borono-5-chlorobenzotrifluoride; 3-Chloro-5-(trifluoromethyl)benzeneboronic acid; 3-Chloro-5-(trifluoromethyl)phenylboronic acid

Database IDs

• CAS Number: 1160561-31-8
• MDL Number: MFCD07778020
• PubChem SID: 160996098
• PubChem CID: 17750237

CALCULATED PROPERTIES

• Acid pKa: 8.56072
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.0402246
• LogD (pH = 7.4): 3.0117471
• Log P: 3.0406
• Molar Refractivity: 41.382 cm^3
• Polarizability: 16.78689 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: 95%