{3-[1-(N-ethylformamido)ethyl]-5-fluorophenyl}boronic acid

• ChemBase ID: 298326
• Molecular Formular: C11H15BFNO3
• Molecular Mass: 239.0511032
• Monoisotopic Mass: 239.11290197
• SMILES: B(c1cc(cc(c1)F)C(C)N(CC)C=O)(O)O
• Canonical SMILES: CCN(C(c1cc(F)cc(c1)B(O)O)C)C=O
• InChI: InChI=1S/C11H15BFNO3/c1-3-14(7-15)8(2)9-4-10(12(16)17)6-11(13)5-9/h4-8,16-17H,3H2,1-2H3
• InChIKey: JWMLZPZTMNCLFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[1-(N-ethylformamido)ethyl]-5-fluorophenyl}boronic acid
• IUPAC Traditional name: 3-[1-(N-ethylformamido)ethyl]-5-fluorophenylboronic acid
• Synonyms: 3-Fluoro-5-(diethylcarbamoyl)benzeneboronic acid; 3-氟-5-(二乙基氨甲酰基)苯硼酸

Database IDs

• CAS Number: 871332-64-8
• MDL Number: MFCD07363794
• PubChem SID: 180683857
• PubChem CID: 73995492

CALCULATED PROPERTIES

• Acid pKa: 8.561803
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6234255
• LogD (pH = 7.4): 1.5950165
• Log P: 1.6238
• Molar Refractivity: 58.3107 cm^3
• Polarizability: 23.649815 Å^3
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%