{3-fluoro-5-[(2-methylpropyl)carbamoyl]phenyl}boronic acid

• ChemBase ID: 298961
• Molecular Formular: C11H15BFNO3
• Molecular Mass: 239.0511032
• Monoisotopic Mass: 239.11290197
• SMILES: B(c1cc(cc(c1)F)C(=O)NCC(C)C)(O)O
• Canonical SMILES: CC(CNC(=O)c1cc(F)cc(c1)B(O)O)C
• InChI: InChI=1S/C11H15BFNO3/c1-7(2)6-14-11(15)8-3-9(12(16)17)5-10(13)4-8/h3-5,7,16-17H,6H2,1-2H3,(H,14,15)
• InChIKey: VCHBPOMUCMYGCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-fluoro-5-[(2-methylpropyl)carbamoyl]phenyl}boronic acid
• IUPAC Traditional name: 3-fluoro-5-[(2-methylpropyl)carbamoyl]phenylboronic acid
• Synonyms: 3-Fluoro-5-(isobutylcarbamoyl)phenylboronic acid; 3-Fluoro-5-(isobutylcarbamoyl)benzeneboronic acid; 3-氟-5-(异丁基甲酰胺基)苯硼酸

Database IDs

• MDL Number: MFCD20265370
• PubChem SID: 180684492
• PubChem CID: 73996024

CALCULATED PROPERTIES

• Acid pKa: 8.444901
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.8903097
• LogD (pH = 7.4): 1.8534969
• Log P: 1.8908
• Molar Refractivity: 58.5392 cm^3
• Polarizability: 23.445963 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: 98%