(3-carbamoyl-4-fluorophenyl)boronic acid

• ChemBase ID: 97479
• Molecular Formular: C7H7BFNO3
• Molecular Mass: 182.9447832
• Monoisotopic Mass: 183.05030171
• SMILES: B(c1cc(c(cc1)F)C(=O)N)(O)O
• Canonical SMILES: OB(c1ccc(c(c1)C(=O)N)F)O
• InChI: InChI=1S/C7H7BFNO3/c9-6-2-1-4(8(12)13)3-5(6)7(10)11/h1-3,12-13H,(H2,10,11)
• InChIKey: RNNYXSWJFLHIRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-carbamoyl-4-fluorophenyl)boronic acid
• IUPAC Traditional name: 3-carbamoyl-4-fluorophenylboronic acid
• Synonyms: 3-(Aminocarbonyl)-4-fluorobenzeneboronic acid 98%

Database IDs

• CAS Number: 874219-34-8
• MDL Number: MFCD08235053
• PubChem SID: 162084086
• PubChem CID: 44717530

CALCULATED PROPERTIES

• Acid pKa: 8.661619
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.43010238
• LogD (pH = 7.4): 0.40737376
• Log P: 0.4304
• Molar Refractivity: 39.8983 cm^3
• Polarizability: 16.162144 Å^3
• Polar Surface Area: 83.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 257-259°C

Safety Information

• Storage Warning: Irritant/Keep Cold