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

• ChemBase ID: 32795
• Molecular Formular: C9H10BF3O3
• Molecular Mass: 233.9801096
• Monoisotopic Mass: 234.06750924
• SMILES: c1(cc(cc(c1)C(F)(F)F)OCC)B(O)O
• Canonical SMILES: CCOc1cc(cc(c1)C(F)(F)F)B(O)O
• InChI: InChI=1S/C9H10BF3O3/c1-2-16-8-4-6(9(11,12)13)3-7(5-8)10(14)15/h3-5,14-15H,2H2,1H3
• InChIKey: ATZRXKHRSOTBAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-ethoxy-5-(trifluoromethyl)phenyl]boronic acid
• IUPAC Traditional name: 3-ethoxy-5-(trifluoromethyl)phenylboronic acid
• Synonyms: 3-Ethoxy-5-(trifluoromethyl)phenylboronic acid; 3-Ethoxy-5-(trifluoromethyl)benzeneboronic acid 98%; 3-Ethoxy-5-(trifluoromethyl)benzeneboronic acid; 3-乙氧基-5-(三氟甲基)苯硼酸

Database IDs

• CAS Number: 871332-96-6
• MDL Number: MFCD08056361
• PubChem SID: 160996102
• PubChem CID: 44717589

CALCULATED PROPERTIES

• Acid pKa: 8.562531
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6120262
• LogD (pH = 7.4): 2.5836632
• Log P: 2.6124
• Molar Refractivity: 47.789 cm^3
• Polarizability: 19.138065 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173-176°C; 173-176°C

Safety Information

• Storage Warning: IRRITANT, KEEP COLD; Irritant/Keep Cold/Store under Argon
• 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%