{4-fluoro-3-[(N-hydroxyformamido)methyl]phenyl}boronic acid

• ChemBase ID: 298272
• Molecular Formular: C8H9BFNO4
• Molecular Mass: 212.9707632
• Monoisotopic Mass: 213.06086639
• SMILES: B(c1ccc(c(c1)CN(C=O)O)F)(O)O
• Canonical SMILES: OB(c1ccc(c(c1)CN(C=O)O)F)O
• InChI: InChI=1S/C8H9BFNO4/c10-8-2-1-7(9(13)14)3-6(8)4-11(15)5-12/h1-3,5,13-15H,4H2
• InChIKey: YTCORTBQUHXTMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-fluoro-3-[(N-hydroxyformamido)methyl]phenyl}boronic acid
• IUPAC Traditional name: 4-fluoro-3-[(N-hydroxyformamido)methyl]phenylboronic acid
• Synonyms: 4-Fluoro-3-(methoxyaminocarbonyl)phenylboronic acid; 4-Fluoro-3-(methoxycarbamoyl)benzeneboronic acid; 4-氟-3-(甲氧基氨甲酰基)苯硼酸

Database IDs

• CAS Number: 913835-47-9
• MDL Number: MFCD08235105
• PubChem SID: 180683803
• PubChem CID: 73995443

CALCULATED PROPERTIES

• Acid pKa: 8.111193
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.4104435
• LogD (pH = 7.4): 0.33244684
• Log P: 0.4115
• Molar Refractivity: 46.0112 cm^3
• Polarizability: 18.86623 Å^3
• Polar Surface Area: 81.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 213-215°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: 98%