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

• ChemBase ID: 96877
• Molecular Formular: C9H11BFNO3
• Molecular Mass: 210.9979432
• Monoisotopic Mass: 211.08160184
• SMILES: B(c1c(ccc(c1)C(=O)NCC)F)(O)O
• Canonical SMILES: CCNC(=O)c1ccc(c(c1)B(O)O)F
• InChI: InChI=1S/C9H11BFNO3/c1-2-12-9(13)6-3-4-8(11)7(5-6)10(14)15/h3-5,14-15H,2H2,1H3,(H,12,13)
• InChIKey: QJQODUQVWPKFJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(ethylcarbamoyl)-2-fluorophenyl]boronic acid
• IUPAC Traditional name: 5-(ethylcarbamoyl)-2-fluorophenylboronic acid
• Synonyms: 5-(Ethylcarbamoyl)-2-fluorobenzeneboronic acid 97%; (5-(Ethylcarbamoyl)-2-fluorophenyl)boronic acid

Database IDs

• CAS Number: 874289-45-9
• MDL Number: MFCD08436027
• PubChem SID: 162083521
• PubChem CID: 44717465

CALCULATED PROPERTIES

• Acid pKa: 8.057057
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.0182037
• LogD (pH = 7.4): 0.9333348
• Log P: 1.0194
• Molar Refractivity: 49.5436 cm^3
• Polarizability: 19.797226 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 141-143°C

Safety Information

• Storage Warning: Irritant/Keep Cold

Product Information

• Purity: 97%