[4-formyl-3-(trifluoromethyl)phenyl]boronic acid

• ChemBase ID: 97758
• Molecular Formular: C8H6BF3O3
• Molecular Mass: 217.9376496
• Monoisotopic Mass: 218.03620911
• SMILES: O=Cc1c(cc(cc1)B(O)O)C(F)(F)F
• Canonical SMILES: O=Cc1ccc(cc1C(F)(F)F)B(O)O
• InChI: InChI=1S/C8H6BF3O3/c10-8(11,12)7-3-6(9(14)15)2-1-5(7)4-13/h1-4,14-15H
• InChIKey: OQDHNEKEJVPVDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-formyl-3-(trifluoromethyl)phenyl]boronic acid
• IUPAC Traditional name: 4-formyl-3-(trifluoromethyl)phenylboronic acid
• Synonyms: 4-Formyl-3-(trifluoromethyl)phenylboronic acid; 4-Formyl-3-(trifluoromethyl)benzeneboronic acid; 4-Borono-2-(trifluoromethyl)benzaldehyde; 5-Borono-2-formylbenzotrifluoride; 4-Formyl-3-(trifluoromethyl)benzeneboronic acid; 4-甲酰基-3-三氟甲基苯硼酸

Database IDs

• CAS Number: 1072944-24-1
• MDL Number: MFCD09037498
• PubChem SID: 162084312
• PubChem CID: 44755197

CALCULATED PROPERTIES

• Acid pKa: 8.512298
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1976802
• LogD (pH = 7.4): 2.1659658
• Log P: 2.1981
• Molar Refractivity: 43.1612 cm^3
• Polarizability: 16.76198 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 200-202°C; 200-202°C

Safety Information

• Storage Warning: Air Sensitive; Irritant/Air Sensitive/Store under Argon/Keep Cold
• 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: P280G-P305+P351+P338

Product Information

• Purity: 95%