(2-fluoro-5-formamidophenyl)boronic acid

• ChemBase ID: 298315
• Molecular Formular: C7H7BFNO3
• Molecular Mass: 182.9447832
• Monoisotopic Mass: 183.05030171
• SMILES: B(c1cc(ccc1F)NC=O)(O)O
• Canonical SMILES: O=CNc1ccc(c(c1)B(O)O)F
• InChI: InChI=1S/C7H7BFNO3/c9-7-2-1-5(10-4-11)3-6(7)8(12)13/h1-4,12-13H,(H,10,11)
• InChIKey: HZQBFBYCQRACPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 874289-39-1
• MDL Number: MFCD08436055
• PubChem SID: 180683846
• PubChem CID: 73995482

CALCULATED PROPERTIES

• Acid pKa: 8.119108
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.002363
• LogD (pH = 7.4): 0.92786306
• Log P: 1.0034
• Molar Refractivity: 41.1924 cm^3
• Polarizability: 16.351994 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 192-194°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: 95%