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

• ChemBase ID: 94347
• Molecular Formular: C7H8BFN2O3
• Molecular Mass: 197.9594232
• Monoisotopic Mass: 198.06120075
• SMILES: B(c1cc(c(cc1)C(=O)NN)F)(O)O
• Canonical SMILES: NNC(=O)c1ccc(cc1F)B(O)O
• InChI: InChI=1S/C7H8BFN2O3/c9-6-3-4(8(13)14)1-2-5(6)7(12)11-10/h1-3,13-14H,10H2,(H,11,12)
• InChIKey: HKIPNGLGNVCWCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-fluoro-4-(hydrazinecarbonyl)phenyl]boronic acid
• IUPAC Traditional name: 3-fluoro-4-(hydrazinecarbonyl)phenylboronic acid
• Synonyms: 3-FLUORO-4-HYDRAZINOCARBONYLPHENYLBORONIC ACID; 3-Fluoro-4-(hydrazinocarbonyl)benzeneboronic acid 96%

Database IDs

• CAS Number: 850568-06-8
• MDL Number: MFCD04973743
• PubChem SID: 162081001
• PubChem CID: 3718908

CALCULATED PROPERTIES

• Acid pKa: 8.452373
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 0.4164929
• LogD (pH = 7.4): 0.38089836
• Log P: 0.4176
• Molar Refractivity: 44.3824 cm^3
• Polarizability: 17.596619 Å^3
• Polar Surface Area: 95.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 98%