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

• ChemBase ID: 32640
• Molecular Formular: C7H5BBrF3O2
• Molecular Mass: 268.8236096
• Monoisotopic Mass: 267.95180646
• SMILES: c1(c(ccc(c1)C(F)(F)F)Br)B(O)O
• Canonical SMILES: OB(c1cc(ccc1Br)C(F)(F)F)O
• InChI: InChI=1S/C7H5BBrF3O2/c9-6-2-1-4(7(10,11)12)3-5(6)8(13)14/h1-3,13-14H
• InChIKey: MMCSHRKBEOIKBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-bromo-5-(trifluoromethyl)phenyl]boronic acid
• IUPAC Traditional name: 2-bromo-5-(trifluoromethyl)phenylboronic acid
• Synonyms: 2-Bromo-5-(trifluoromethyl)phenylboronic acid; 3-Borono-4-bromobenzotrifluoride; 2-Bromo-5-(trifluoromethyl)benzeneboronic acid 96%

Database IDs

• CAS Number: 957034-38-7
• MDL Number: MFCD09258742
• PubChem SID: 160995947
• PubChem CID: 44558135

CALCULATED PROPERTIES

• Acid pKa: 8.3819685
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.3138335
• LogD (pH = 7.4): 3.271557
• Log P: 3.3144
• Molar Refractivity: 44.2 cm^3
• Polarizability: 17.953075 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/Light Sensitive/Keep Cold/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%