[2-(2,2,2-trifluoroethoxy)phenyl]boronic acid

• ChemBase ID: 99444
• Molecular Formular: C8H8BF3O3
• Molecular Mass: 219.9535296
• Monoisotopic Mass: 220.05185918
• SMILES: B(c1c(cccc1)OCC(F)(F)F)(O)O
• Canonical SMILES: OB(c1ccccc1OCC(F)(F)F)O
• InChI: InChI=1S/C8H8BF3O3/c10-8(11,12)5-15-7-4-2-1-3-6(7)9(13)14/h1-4,13-14H,5H2
• InChIKey: IFWDRBWGMUCFMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(2,2,2-trifluoroethoxy)phenyl]boronic acid
• IUPAC Traditional name: 2-(2,2,2-trifluoroethoxy)phenylboronic acid
• Synonyms: 2-(2,2,2-Trifluoroethoxy)benzeneboronic acid 98%; 2-(2,2,2-Trifluoroethoxy)benzeneboronic acid; 2-(2,2,2-三氟乙氧基)苯硼酸

Database IDs

• CAS Number: 957060-90-1
• MDL Number: MFCD09027258
• PubChem SID: 162085709
• PubChem CID: 43145273

CALCULATED PROPERTIES

• Acid pKa: 8.411711
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.361571
• LogD (pH = 7.4): 2.321965
• Log P: 2.3621
• Molar Refractivity: 42.5168 cm^3
• Polarizability: 17.363998 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125-128°C

Safety Information

• Storage Warning: Irritant/Keep Cold
• 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%