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

• ChemBase ID: 99541
• Molecular Formular: C14H11BF3NO3
• Molecular Mass: 309.0482496
• Monoisotopic Mass: 309.07840828
• SMILES: B(c1ccc(cc1)C(=O)Nc1c(cccc1)C(F)(F)F)(O)O
• Canonical SMILES: O=C(c1ccc(cc1)B(O)O)Nc1ccccc1C(F)(F)F
• InChI: InChI=1S/C14H11BF3NO3/c16-14(17,18)11-3-1-2-4-12(11)19-13(20)9-5-7-10(8-6-9)15(21)22/h1-8,21-22H,(H,19,20)
• InChIKey: GMSZJSZMTXJQRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-{[2-(trifluoromethyl)phenyl]carbamoyl}phenyl)boronic acid
• IUPAC Traditional name: 4-{[2-(trifluoromethyl)phenyl]carbamoyl}phenylboronic acid
• Synonyms: 4-Borono-N-2-(trifluoromethyl)phenylbenzamide; 4-{[2-(Trifluoromethyl)phenyl]carbamoyl}benzeneboronic acid 98%; 4-(2-Trifluoromethylphenylaminocarbonyl)phenylboronic acid; 4-[2-(Trifluoromethyl)phenylcarbamoyl]benzeneboronic acid; 4-[2-(三氟甲基)苯基氨甲酰基]苯硼酸

Database IDs

• CAS Number: 913835-42-4
• MDL Number: MFCD09027216
• PubChem SID: 162085804
• PubChem CID: 44717648

CALCULATED PROPERTIES

• Acid pKa: 8.54425
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.57811
• LogD (pH = 7.4): 3.5485685
• Log P: 3.5785
• Molar Refractivity: 72.1107 cm^3
• Polarizability: 27.26478 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 242-245°C

Safety Information

• Storage Warning: Irritant
• 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%