[3-(ethylcarbamoyl)-5-fluorophenyl]boronic acid

• ChemBase ID: 98039
• Molecular Formular: C9H11BFNO3
• Molecular Mass: 210.9979432
• Monoisotopic Mass: 211.08160184
• SMILES: B(c1cc(cc(c1)C(=O)NCC)F)(O)O
• Canonical SMILES: CCNC(=O)c1cc(F)cc(c1)B(O)O
• InChI: InChI=1S/C9H11BFNO3/c1-2-12-9(13)6-3-7(10(14)15)5-8(11)4-6/h3-5,14-15H,2H2,1H3,(H,12,13)
• InChIKey: YCRHKPHOICFFEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(ethylcarbamoyl)-5-fluorophenyl]boronic acid
• IUPAC Traditional name: 3-(ethylcarbamoyl)-5-fluorophenylboronic acid
• Synonyms: 3-Borono-N-ethyl-5-fluorobenzamide; 3-(Ethylcarbamoyl)-5-fluorobenzeneboronic acid 98%; (3-(Ethylcarbamoyl)-5-fluorophenyl)boronic acid

Database IDs

• CAS Number: 874219-38-2
• MDL Number: MFCD08235055
• PubChem SID: 162084505
• PubChem CID: 44717579

CALCULATED PROPERTIES

• Acid pKa: 8.444919
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.0189098
• LogD (pH = 7.4): 0.9820983
• Log P: 1.0194
• Molar Refractivity: 49.5436 cm^3
• Polarizability: 19.796122 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 288-290°C

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold/Store under Argon

Product Information

• Purity: 98%