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

• ChemBase ID: 96904
• Molecular Formular: C7H5BBrF3O2
• Molecular Mass: 268.8236096
• Monoisotopic Mass: 267.95180646
• SMILES: B(c1cc(cc(c1)C(F)(F)F)Br)(O)O
• Canonical SMILES: Brc1cc(cc(c1)C(F)(F)F)B(O)O
• InChI: InChI=1S/C7H5BBrF3O2/c9-6-2-4(7(10,11)12)1-5(3-6)8(13)14/h1-3,13-14H
• InChIKey: VBYUDGIATDPECY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-bromo-5-(trifluoromethyl)phenyl]boronic acid
• IUPAC Traditional name: 3-bromo-5-(trifluoromethyl)phenylboronic acid
• Synonyms: 3-Bromo-5-(trifluoromethyl)benzeneboronic acid 98%; 3-BROMO-5-(TRIFLUOROMETHYL)PHENYLBORONIC ACID; 3-Bromo-5-(trifluoromethyl)phenylboronic acid; 3-Bromo-5-(trifluoromethyl)benzeneboronic acid; 3-溴-5-(三氟甲基)苯硼酸

Database IDs

• CAS Number: 913835-64-0
• MDL Number: MFCD08436051
• PubChem SID: 162083548
• PubChem CID: 44717477

CALCULATED PROPERTIES

• Acid pKa: 8.581599
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.314042
• LogD (pH = 7.4): 3.2868595
• Log P: 3.3144
• Molar Refractivity: 44.2 cm^3
• Polarizability: 17.953096 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 177-180°C; 177-180°C

Safety Information

• Storage Warning: Irritant/Light Sensitive/Keep Cold/Store under Argon
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%