[3-fluoro-4-(hydrazido)phenyl]boronic acid

• ChemBase ID: 298348
• Molecular Formular: C7H8BFN2O3
• Molecular Mass: 197.9594232
• Monoisotopic Mass: 198.06120075
• SMILES: B(c1ccc(c(c1)F)NNC=O)(O)O
• Canonical SMILES: O=CNNc1ccc(cc1F)B(O)O
• InChI: InChI=1S/C7H8BFN2O3/c9-6-3-5(8(13)14)1-2-7(6)11-10-4-12/h1-4,11,13-14H,(H,10,12)
• InChIKey: VFYRUMAHNWGYTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-fluoro-4-(hydrazido)phenyl]boronic acid
• IUPAC Traditional name: 3-fluoro-4-(hydrazido)phenylboronic acid
• Synonyms: 3-Fluoro-4-(hydrazinocarbonyl)benzeneboronic acid; 3-氟-4-(肼基羰基)苯硼酸

Database IDs

• CAS Number: 850568-06-8
• MDL Number: MFCD04973743
• PubChem SID: 180683879
• PubChem CID: 73995517

CALCULATED PROPERTIES

• Acid pKa: 8.874711
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 0.5106178
• LogD (pH = 7.4): 0.49655998
• Log P: 0.5108
• Molar Refractivity: 44.4179 cm^3
• Polarizability: 17.530388 Å^3
• Polar Surface Area: 81.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

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: 96%