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

• ChemBase ID: 98195
• Molecular Formular: C9H9BF3NO3
• Molecular Mass: 246.9788696
• Monoisotopic Mass: 247.06275821
• SMILES: B(c1ccc(cc1)C(=O)NCC(F)(F)F)(O)O
• Canonical SMILES: OB(c1ccc(cc1)C(=O)NCC(F)(F)F)O
• InChI: InChI=1S/C9H9BF3NO3/c11-9(12,13)5-14-8(15)6-1-3-7(4-2-6)10(16)17/h1-4,16-17H,5H2,(H,14,15)
• InChIKey: CYGVESRZZZTBOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[(2,2,2-trifluoroethyl)carbamoyl]phenyl}boronic acid
• IUPAC Traditional name: 4-[(2,2,2-trifluoroethyl)carbamoyl]phenylboronic acid
• Synonyms: 4-(2,2,2-Trifluoroethylaminocarbonyl)benzeneboronic acid 98%; 4-(2,2,2-Trifluoroethylaminocarbonyl)phenylboronic acid; 4-(2,2,2-Trifluoroethylcarbamoyl)benzeneboronic acid; 4-(2,2,2-三氟乙基氨甲酰基)苯硼酸

Database IDs

• CAS Number: 874459-90-2
• MDL Number: MFCD08235087
• PubChem SID: 162084648
• PubChem CID: 44717606

CALCULATED PROPERTIES

• Acid pKa: 8.596934
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.5120546
• LogD (pH = 7.4): 1.4857858
• Log P: 1.5124
• Molar Refractivity: 50.0287 cm^3
• Polarizability: 19.565 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 210-212°C; 210-212°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%