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

• ChemBase ID: 98116
• Molecular Formular: C9H11BFNO3
• Molecular Mass: 210.9979432
• Monoisotopic Mass: 211.08160184
• SMILES: B(c1c(ccc(c1)C(=O)N(C)C)F)(O)O
• Canonical SMILES: CN(C(=O)c1ccc(c(c1)B(O)O)F)C
• InChI: InChI=1S/C9H11BFNO3/c1-12(2)9(13)6-3-4-8(11)7(5-6)10(14)15/h3-5,14-15H,1-2H3
• InChIKey: BCTHFQUQSOEPDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 874289-46-0
• MDL Number: MFCD08235102
• PubChem SID: 162084579
• PubChem CID: 44717599

CALCULATED PROPERTIES

• Acid pKa: 8.056183
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.9222014
• LogD (pH = 7.4): 0.8371773
• Log P: 0.9234
• Molar Refractivity: 49.6917 cm^3
• Polarizability: 19.797066 Å^3
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143-147°C

Safety Information

• Storage Warning: Irritant/Keep Cold

Product Information

• Purity: 97%; 98%