(5-carbamoyl-2-fluorophenyl)boronic acid

• ChemBase ID: 96906
• Molecular Formular: C7H7BFNO3
• Molecular Mass: 182.9447832
• Monoisotopic Mass: 183.05030171
• SMILES: B(c1cc(ccc1F)C(=O)N)(O)O
• Canonical SMILES: OB(c1cc(ccc1F)C(=O)N)O
• InChI: InChI=1S/C7H7BFNO3/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,12-13H,(H2,10,11)
• InChIKey: NDVPMVJEURRBQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-carbamoyl-2-fluorophenyl)boronic acid
• IUPAC Traditional name: 5-carbamoyl-2-fluorophenylboronic acid
• Synonyms: (5-Carbamoyl-2-fluorophenyl)boronic acid; 3-Borono-4-fluorobenzamide; 5-Carbamoyl-2-fluorobenzeneboronic acid 95%

Database IDs

• CAS Number: 874289-39-1
• MDL Number: MFCD08436055
• PubChem SID: 162083550
• PubChem CID: 44717478

CALCULATED PROPERTIES

• Acid pKa: 8.058187
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.4292064
• LogD (pH = 7.4): 0.34453776
• Log P: 0.4304
• Molar Refractivity: 39.8983 cm^3
• Polarizability: 16.16263 Å^3
• Polar Surface Area: 83.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 192-194°C

Safety Information

• Storage Warning: Irritant/Keep Cold

Product Information

• Purity: 95+%