{4-fluoro-3-[(2-methylpropyl)carbamoyl]phenyl}boronic acid

• ChemBase ID: 298540
• Molecular Formular: C11H15BFNO3
• Molecular Mass: 239.0511032
• Monoisotopic Mass: 239.11290197
• SMILES: B(c1ccc(c(c1)C(=O)NCC(C)C)F)(O)O
• Canonical SMILES: OB(c1ccc(c(c1)C(=O)NCC(C)C)F)O
• InChI: InChI=1S/C11H15BFNO3/c1-7(2)6-14-11(15)9-5-8(12(16)17)3-4-10(9)13/h3-5,7,16-17H,6H2,1-2H3,(H,14,15)
• InChIKey: VEMUZEFNPKXHHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-fluoro-3-[(2-methylpropyl)carbamoyl]phenyl}boronic acid
• IUPAC Traditional name: 4-fluoro-3-[(2-methylpropyl)carbamoyl]phenylboronic acid
• Synonyms: 4-Fluoro-3-isobutylcarbamoylbenzeneboronic acid; 4-氟-3-异丁基胺甲酰基苯硼酸

Database IDs

• MDL Number: MFCD20040146
• PubChem SID: 180684071
• PubChem CID: 73995671

CALCULATED PROPERTIES

• Acid pKa: 8.660364
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.8905015
• LogD (pH = 7.4): 1.8677087
• Log P: 1.8908
• Molar Refractivity: 58.5392 cm^3
• Polarizability: 23.446577 Å^3
• Polar Surface Area: 69.56 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: 97%