{3-[(4-methoxyphenyl)methoxy]-5-(trifluoromethyl)phenyl}boronic acid

• ChemBase ID: 96946
• Molecular Formular: C15H14BF3O4
• Molecular Mass: 326.0754696
• Monoisotopic Mass: 326.09372399
• SMILES: B(c1cc(cc(c1)C(F)(F)F)OCc1ccc(cc1)OC)(O)O
• Canonical SMILES: COc1ccc(cc1)COc1cc(cc(c1)C(F)(F)F)B(O)O
• InChI: InChI=1S/C15H14BF3O4/c1-22-13-4-2-10(3-5-13)9-23-14-7-11(15(17,18)19)6-12(8-14)16(20)21/h2-8,20-21H,9H2,1H3
• InChIKey: PONOBGDQRZFFPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[(4-methoxyphenyl)methoxy]-5-(trifluoromethyl)phenyl}boronic acid
• IUPAC Traditional name: 3-[(4-methoxyphenyl)methoxy]-5-(trifluoromethyl)phenylboronic acid
• Synonyms: 3-(4-Methoxy)benzyloxy-5-(trifluoromethyl)benzeneboronic acid 98%; 3-(4-Methoxybenzyloxy)-5-(trifluoromethyl)benzeneboronic acid; 3-(4-甲氧基苄氧基)-5-(三氟甲基)苯硼酸

Database IDs

• CAS Number: 913835-77-5
• MDL Number: MFCD08689490
• PubChem SID: 162083590
• PubChem CID: 44558187

CALCULATED PROPERTIES

• Acid pKa: 8.561107
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.7934248
• LogD (pH = 7.4): 3.7649717
• Log P: 3.7938
• Molar Refractivity: 74.1162 cm^3
• Polarizability: 29.270136 Å^3
• Polar Surface Area: 58.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• 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%