[3-fluoro-5-(hydrazinecarbonyl)phenyl]boronic acid

• ChemBase ID: 291248
• Molecular Formular: C7H8BFN2O3
• Molecular Mass: 197.9594232
• Monoisotopic Mass: 198.06120075
• SMILES: O=C(c1cc(F)cc(B(O)O)c1)NN
• Canonical SMILES: NNC(=O)c1cc(cc(c1)F)B(O)O
• InChI: InChI=1S/C7H8BFN2O3/c9-6-2-4(7(12)11-10)1-5(3-6)8(13)14/h1-3,13-14H,10H2,(H,11,12)
• InChIKey: CXBZQIYJKSUQQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-fluoro-5-(hydrazinecarbonyl)phenyl]boronic acid
• IUPAC Traditional name: 3-fluoro-5-(hydrazinecarbonyl)phenylboronic acid
• Synonyms: (3-Fluoro-5-(hydrazinecarbonyl)phenyl)boronic acid

Database IDs

• CAS Number: 1217500-73-6
• MDL Number: MFCD12025988
• PubChem SID: 180676779
• PubChem CID: 46739536

CALCULATED PROPERTIES

• Acid pKa: 8.438528
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 0.4163344
• LogD (pH = 7.4): 0.3797589
• Log P: 0.4176
• Molar Refractivity: 44.3824 cm^3
• Polarizability: 17.594568 Å^3
• Polar Surface Area: 95.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%