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

• ChemBase ID: 298198
• Molecular Formular: C8H9BFNO4
• Molecular Mass: 212.9707632
• Monoisotopic Mass: 213.06086639
• SMILES: B(c1ccc(c(c1)F)CN(C=O)O)(O)O
• Canonical SMILES: O=CN(Cc1ccc(cc1F)B(O)O)O
• InChI: InChI=1S/C8H9BFNO4/c10-8-3-7(9(13)14)2-1-6(8)4-11(15)5-12/h1-3,5,13-15H,4H2
• InChIKey: KALFPEAKGNXTAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 913835-58-2
• MDL Number: MFCD08436059
• PubChem SID: 180683729
• PubChem CID: 73995388

CALCULATED PROPERTIES

• Acid pKa: 8.063326
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.41032037
• LogD (pH = 7.4): 0.32315025
• Log P: 0.4115
• Molar Refractivity: 46.0112 cm^3
• Polarizability: 18.866922 Å^3
• Polar Surface Area: 81.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 161-163°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%