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

• ChemBase ID: 96897
• Molecular Formular: C7H8BFN2O3
• Molecular Mass: 197.9594232
• Monoisotopic Mass: 198.06120075
• SMILES: B(c1cc(ccc1F)C(=O)NN)(O)O
• Canonical SMILES: NNC(=O)c1ccc(c(c1)B(O)O)F
• InChI: InChI=1S/C7H8BFN2O3/c9-6-2-1-4(7(12)11-10)3-5(6)8(13)14/h1-3,13-14H,10H2,(H,11,12)
• InChIKey: MAVMVAKNYGFECD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-fluoro-5-(hydrazinecarbonyl)phenyl]boronic acid
• IUPAC Traditional name: 2-fluoro-5-(hydrazinecarbonyl)phenylboronic acid
• Synonyms: 2-Fluoro-5-(hydrazinocarbonyl)benzeneboronic acid 95%

Database IDs

• CAS Number: 874289-56-2
• MDL Number: MFCD08436072
• PubChem SID: 162083541
• PubChem CID: 44717472

CALCULATED PROPERTIES

• Acid pKa: 8.051486
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 0.41553524
• LogD (pH = 7.4): 0.330516
• Log P: 0.4176
• Molar Refractivity: 44.3824 cm^3
• Polarizability: 17.59564 Å^3
• Polar Surface Area: 95.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 183-185°C

Safety Information

• Storage Warning: Irritant