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

• ChemBase ID: 98080
• Molecular Formular: C9H11BFNO3
• Molecular Mass: 210.9979432
• Monoisotopic Mass: 211.08160184
• SMILES: B(c1cc(c(cc1)C(=O)NCC)F)(O)O
• Canonical SMILES: CCNC(=O)c1ccc(cc1F)B(O)O
• InChI: InChI=1S/C9H11BFNO3/c1-2-12-9(13)7-4-3-6(10(14)15)5-8(7)11/h3-5,14-15H,2H2,1H3,(H,12,13)
• InChIKey: PCACUISZWVJQCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 874289-12-0
• MDL Number: MFCD08436070
• PubChem SID: 162084546
• PubChem CID: 44717595

CALCULATED PROPERTIES

• Acid pKa: 8.469839
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.0189372
• LogD (pH = 7.4): 0.98409575
• Log P: 1.0194
• Molar Refractivity: 49.5436 cm^3
• Polarizability: 19.7982 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 157-160°C

Safety Information

• Storage Warning: Irritant/Keep Cold