(4-fluoro-3-formamidophenyl)boronic acid

• ChemBase ID: 298347
• Molecular Formular: C7H7BFNO3
• Molecular Mass: 182.9447832
• Monoisotopic Mass: 183.05030171
• SMILES: B(c1ccc(c(c1)NC=O)F)(O)O
• Canonical SMILES: O=CNc1cc(ccc1F)B(O)O
• InChI: InChI=1S/C7H7BFNO3/c9-6-2-1-5(8(12)13)3-7(6)10-4-11/h1-4,12-13H,(H,10,11)
• InChIKey: OLRAPPZEKYYWPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-fluoro-3-formamidophenyl)boronic acid
• IUPAC Traditional name: 4-fluoro-3-formamidophenylboronic acid
• Synonyms: 3-Carbamoyl-4-fluorophenylboronic acid; 5-Borono-2-fluorobenzamide; 3-Carbamoyl-4-fluorobenzeneboronic acid; 3-氨甲酰基-4-氟苯硼酸

Database IDs

• CAS Number: 874219-34-8
• MDL Number: MFCD08235053
• PubChem SID: 180683878
• PubChem CID: 73995516

CALCULATED PROPERTIES

• Acid pKa: 8.723911
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.0031421
• LogD (pH = 7.4): 0.9833807
• Log P: 1.0034
• Molar Refractivity: 41.1924 cm^3
• Polarizability: 16.35029 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 257-259°C

Safety Information

• 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: 97%