{4-[ethyl(methyl)carbamoyl]-2-fluorophenyl}boronic acid

• ChemBase ID: 299182
• Molecular Formular: C10H13BFNO3
• Molecular Mass: 225.0245232
• Monoisotopic Mass: 225.0972519
• SMILES: C(C)N(C(=O)c1cc(c(cc1)B(O)O)F)C
• Canonical SMILES: CCN(C(=O)c1ccc(c(c1)F)B(O)O)C
• InChI: InChI=1S/C10H13BFNO3/c1-3-13(2)10(14)7-4-5-8(11(15)16)9(12)6-7/h4-6,15-16H,3H2,1-2H3
• InChIKey: UJSORFNSZVADTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[ethyl(methyl)carbamoyl]-2-fluorophenyl}boronic acid
• IUPAC Traditional name: 4-[ethyl(methyl)carbamoyl]-2-fluorophenylboronic acid
• Synonyms: 4-[Ethyl(methyl)carbamoyl]-2-fluorobenzeneboronic acid

Database IDs

• MDL Number: MFCD20040336
• PubChem SID: 180684713
• PubChem CID: 73996200

CALCULATED PROPERTIES

• Acid pKa: 8.053301
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2646935
• LogD (pH = 7.4): 1.1791489
• Log P: 1.2659
• Molar Refractivity: 54.4403 cm^3
• Polarizability: 21.621868 Å^3
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 3
• 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: 97%