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

• ChemBase ID: 96942
• Molecular Formular: C11H15BFNO3
• Molecular Mass: 239.0511032
• Monoisotopic Mass: 239.11290197
• SMILES: B(c1cc(c(cc1)C(=O)NCCCC)F)(O)O
• Canonical SMILES: CCCCNC(=O)c1ccc(cc1F)B(O)O
• InChI: InChI=1S/C11H15BFNO3/c1-2-3-6-14-11(15)9-5-4-8(12(16)17)7-10(9)13/h4-5,7,16-17H,2-3,6H2,1H3,(H,14,15)
• InChIKey: SIJLGEGFWPWWCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 874289-17-5
• MDL Number: MFCD08689527
• PubChem SID: 162083586
• PubChem CID: 44717402

CALCULATED PROPERTIES

• Acid pKa: 8.469799
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.8838372
• LogD (pH = 7.4): 1.8489926
• Log P: 1.8843
• Molar Refractivity: 58.6686 cm^3
• Polarizability: 23.448078 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130-133°C

Safety Information

• Storage Warning: Irritant/Keep Cold

Product Information

• Purity: 98%