[3-(trichloroacetamido)phenyl]boronic acid

• ChemBase ID: 92742
• Molecular Formular: C8H7BCl3NO3
• Molecular Mass: 282.31608
• Monoisotopic Mass: 280.95845653
• SMILES: B(c1cc(ccc1)NC(=O)C(Cl)(Cl)Cl)(O)O
• Canonical SMILES: O=C(C(Cl)(Cl)Cl)Nc1cccc(c1)B(O)O
• InChI: InChI=1S/C8H7BCl3NO3/c10-8(11,12)7(14)13-6-3-1-2-5(4-6)9(15)16/h1-4,15-16H,(H,13,14)
• InChIKey: RQEOGMVEBAPFSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(trichloroacetamido)phenyl]boronic acid
• IUPAC Traditional name: 3-(trichloroacetamido)phenylboronic acid
• Synonyms: (3-(2,2,2-Trichloroacetamido)phenyl)boronic acid; 3-(2,2,2-Trichloroacetamido)benzeneboronic acid 97%

Database IDs

• CAS Number: 276669-74-0
• MDL Number: MFCD08235073
• PubChem SID: 162079440
• PubChem CID: 9838672

CALCULATED PROPERTIES

• Acid pKa: 8.678403
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.6355138
• LogD (pH = 7.4): 2.6136246
• Log P: 2.6358
• Molar Refractivity: 60.9811 cm^3
• Polarizability: 24.152475 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 220-222°C

Safety Information

• Storage Warning: Irritant/Keep Cold

Product Information

• Purity: 97%