(2-fluoro-3-{[4-(trifluoromethyl)phenyl]carbamoyl}phenyl)boronic acid

• ChemBase ID: 299334
• Molecular Formular: C14H10BF4NO3
• Molecular Mass: 327.0387128
• Monoisotopic Mass: 327.06898647
• SMILES: B(c1cccc(c1F)C(=O)Nc1ccc(cc1)C(F)(F)F)(O)O
• Canonical SMILES: O=C(c1cccc(c1F)B(O)O)Nc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C14H10BF4NO3/c16-12-10(2-1-3-11(12)15(22)23)13(21)20-9-6-4-8(5-7-9)14(17,18)19/h1-7,22-23H,(H,20,21)
• InChIKey: LVHOWIOTZYKINE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-fluoro-3-{[4-(trifluoromethyl)phenyl]carbamoyl}phenyl)boronic acid
• IUPAC Traditional name: 2-fluoro-3-{[4-(trifluoromethyl)phenyl]carbamoyl}phenylboronic acid
• Synonyms: 2-Fluoro-3-[4-(trifluoromethyl)phenylcarbamoyl]benzeneboronic acid

Database IDs

• MDL Number: MFCD22682882
• PubChem SID: 180684865
• PubChem CID: 73996244

CALCULATED PROPERTIES

• Acid pKa: 8.069404
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.7168374
• LogD (pH = 7.4): 3.63413
• Log P: 3.718
• Molar Refractivity: 72.3271 cm^3
• Polarizability: 27.097898 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• 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-P501

Product Information

• Purity: 97%