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

• ChemBase ID: 32908
• Molecular Formular: C9H10BF3O3
• Molecular Mass: 233.9801096
• Monoisotopic Mass: 234.06750924
• SMILES: c1(cc(ccc1OCC)C(F)(F)F)B(O)O
• Canonical SMILES: CCOc1ccc(cc1B(O)O)C(F)(F)F
• InChI: InChI=1S/C9H10BF3O3/c1-2-16-8-4-3-6(9(11,12)13)5-7(8)10(14)15/h3-5,14-15H,2H2,1H3
• InChIKey: IOCXELVDHLDNMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-ethoxy-5-(trifluoromethyl)phenyl]boronic acid
• IUPAC Traditional name: 2-ethoxy-5-(trifluoromethyl)phenylboronic acid
• Synonyms: 6-Ethoxy-3-(trifluoromethyl)phenylboronic acid; 2-Ethoxy-5-(trifluoromethyl)benzeneboronic acid 98%; 2-ETHOXY-5-TRIFLUOROMETHYLPHENYLBORONIC ACID; 2-Ethoxy-5-(trifluoromethyl)benzeneboronic acid; 2-乙氧基-5-(三氟甲基)苯硼酸

Database IDs

• CAS Number: 850593-10-1
• MDL Number: MFCD06801695
• PubChem SID: 160996215
• PubChem CID: 23005337

CALCULATED PROPERTIES

• Acid pKa: 8.321475
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.611749
• LogD (pH = 7.4): 2.5634983
• Log P: 2.6124
• Molar Refractivity: 47.789 cm^3
• Polarizability: 19.139666 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100-104°C; 100-104°C

Safety Information

• Storage Warning: IRRITANT; 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: 98%