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

• ChemBase ID: 32907
• Molecular Formular: C14H12BF3O3
• Molecular Mass: 296.0494896
• Monoisotopic Mass: 296.0831593
• SMILES: c1(cc(ccc1OCc1ccccc1)C(F)(F)F)B(O)O
• Canonical SMILES: OB(c1cc(ccc1OCc1ccccc1)C(F)(F)F)O
• InChI: InChI=1S/C14H12BF3O3/c16-14(17,18)11-6-7-13(12(8-11)15(19)20)21-9-10-4-2-1-3-5-10/h1-8,19-20H,9H2
• InChIKey: NWZHBEJEZSNEIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(benzyloxy)-5-(trifluoromethyl)phenyl]boronic acid
• IUPAC Traditional name: 2-(benzyloxy)-5-(trifluoromethyl)phenylboronic acid
• Synonyms: 2-Benzyloxy-5-(trifluoromethyl)phenylboronic acid; 2-Benzyloxy-5-(trifluoromethyl)benzeneboronic acid; 2-BENZYLOXY-5-TRIFLUOROMETHYLPHENYLBORONIC ACID; 6-Benzyloxy-3-(trifluoromethyl)phenylboronic acid; 2-苄氧基-5-(三氟甲基)苯硼酸

Database IDs

• CAS Number: 612833-41-7
• MDL Number: MFCD06409944; MFCD06801696
• PubChem SID: 160996214
• PubChem CID: 23005339

CALCULATED PROPERTIES

• Acid pKa: 8.316762
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.0458417
• LogD (pH = 7.4): 3.9970937
• Log P: 4.0465
• Molar Refractivity: 67.653 cm^3
• Polarizability: 26.71277 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122-126°C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: false; 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: 97%; 98%