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

• ChemBase ID: 98043
• Molecular Formular: C9H11BFNO3
• Molecular Mass: 210.9979432
• Monoisotopic Mass: 211.08160184
• SMILES: B(c1cc(c(cc1)F)C(=O)NCC)(O)O
• Canonical SMILES: CCNC(=O)c1cc(ccc1F)B(O)O
• InChI: InChI=1S/C9H11BFNO3/c1-2-12-9(13)7-5-6(10(14)15)3-4-8(7)11/h3-5,14-15H,2H2,1H3,(H,12,13)
• InChIKey: BAEYNRHYQQRDHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 874219-20-2
• MDL Number: MFCD08235039
• PubChem SID: 162084509
• PubChem CID: 44717582

CALCULATED PROPERTIES

• Acid pKa: 8.660381
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.0191015
• LogD (pH = 7.4): 0.99630964
• Log P: 1.0194
• Molar Refractivity: 49.5436 cm^3
• Polarizability: 19.796726 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 260-262°C

Safety Information

• Storage Warning: Irritant/Keep Cold