[2-bromo-4-(trifluoromethyl)phenyl]boronic acid

• ChemBase ID: 100548
• Molecular Formular: C7H5BBrF3O2
• Molecular Mass: 268.8236096
• Monoisotopic Mass: 267.95180646
• SMILES: B(c1c(cc(cc1)C(F)(F)F)Br)(O)O
• Canonical SMILES: OB(c1ccc(cc1Br)C(F)(F)F)O
• InChI: InChI=1S/C7H5BBrF3O2/c9-6-3-4(7(10,11)12)1-2-5(6)8(13)14/h1-3,13-14H
• InChIKey: WMKPVTIMXOLNHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-bromo-4-(trifluoromethyl)phenyl]boronic acid
• IUPAC Traditional name: 2-bromo-4-(trifluoromethyl)phenylboronic acid
• Synonyms: 4-Borono-3-bromobenzotrifluoride; 2-Bromo-4-(trifluoromethyl)benzeneboronic acid

Database IDs

• CAS Number: 959997-88-7
• MDL Number: MFCD08532500
• PubChem SID: 162086569
• PubChem CID: 44717756

CALCULATED PROPERTIES

• Acid pKa: 8.443784
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.3139086
• LogD (pH = 7.4): 3.2770047
• Log P: 3.3144
• Molar Refractivity: 44.2 cm^3
• Polarizability: 17.952982 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Store at -20°C/Store under Argon