[3-(dimethylcarbamoyl)-4-fluorophenyl]boronic acid

• ChemBase ID: 97971
• Molecular Formular: C9H11BFNO3
• Molecular Mass: 210.9979432
• Monoisotopic Mass: 211.08160184
• SMILES: B(c1cc(c(cc1)F)C(=O)N(C)C)(O)O
• Canonical SMILES: CN(C(=O)c1cc(ccc1F)B(O)O)C
• InChI: InChI=1S/C9H11BFNO3/c1-12(2)9(13)7-5-6(10(14)15)3-4-8(7)11/h3-5,14-15H,1-2H3
• InChIKey: CRXFXVKQLCHKSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(dimethylcarbamoyl)-4-fluorophenyl]boronic acid
• IUPAC Traditional name: 3-(dimethylcarbamoyl)-4-fluorophenylboronic acid
• Synonyms: 3-(Dimethylcarbamoyl)-4-fluorobenzeneboronic acid 98%

Database IDs

• CAS Number: 874219-27-9
• MDL Number: MFCD08235046
• PubChem SID: 162084448
• PubChem CID: 44717542

CALCULATED PROPERTIES

• Acid pKa: 8.6594095
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.9231008
• LogD (pH = 7.4): 0.9002592
• Log P: 0.9234
• Molar Refractivity: 49.6917 cm^3
• Polarizability: 19.796564 Å^3
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 146-148°C

Safety Information

• Storage Warning: Irritant/Keep Cold