[5-(diethylcarbamoyl)-2-fluorophenyl]boronic acid

• ChemBase ID: 96905
• Molecular Formular: C11H15BFNO3
• Molecular Mass: 239.0511032
• Monoisotopic Mass: 239.11290197
• SMILES: B(c1cc(ccc1F)C(=O)N(CC)CC)(O)O
• Canonical SMILES: CCN(C(=O)c1ccc(c(c1)B(O)O)F)CC
• InChI: InChI=1S/C11H15BFNO3/c1-3-14(4-2)11(15)8-5-6-10(13)9(7-8)12(16)17/h5-7,16-17H,3-4H2,1-2H3
• InChIKey: NTSWNBMMPRHGHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(diethylcarbamoyl)-2-fluorophenyl]boronic acid
• IUPAC Traditional name: 5-(diethylcarbamoyl)-2-fluorophenylboronic acid
• Synonyms: (5-(Diethylcarbamoyl)-2-fluorophenyl)boronic acid; 5-(Diethylcarbamoyl)-2-fluorobenzeneboronic acid 98%

Database IDs

• CAS Number: 874289-47-1
• MDL Number: MFCD08436045
• PubChem SID: 162083549
• PubChem CID: 44474834

CALCULATED PROPERTIES

• Acid pKa: 8.055927
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6072007
• LogD (pH = 7.4): 1.5221312
• Log P: 1.6084
• Molar Refractivity: 59.1889 cm^3
• Polarizability: 23.446867 Å^3
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 136-138°C

Safety Information

• Storage Warning: Irritant/Keep Cold

Product Information

• Purity: 98%