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

• ChemBase ID: 298801
• Molecular Formular: C14H13BFNO4
• Molecular Mass: 289.0667232
• Monoisotopic Mass: 289.09216652
• SMILES: B(c1cc(cc(c1)F)C(=O)Nc1ccccc1OC)(O)O
• Canonical SMILES: COc1ccccc1NC(=O)c1cc(F)cc(c1)B(O)O
• InChI: InChI=1S/C14H13BFNO4/c1-21-13-5-3-2-4-12(13)17-14(18)9-6-10(15(19)20)8-11(16)7-9/h2-8,19-20H,1H3,(H,17,18)
• InChIKey: MVZWPUYOUMGEGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-fluoro-5-[(2-methoxyphenyl)carbamoyl]phenyl}boronic acid
• IUPAC Traditional name: 3-fluoro-5-[(2-methoxyphenyl)carbamoyl]phenylboronic acid
• Synonyms: 3-Fluoro-5-(2-methoxyphenylcarbamoyl)benzeneboronic acid; 3-氟-5-(2-甲氧基苯基甲酰胺基)苯硼酸

Database IDs

• MDL Number: MFCD20265300
• PubChem SID: 180684332
• PubChem CID: 73995893

CALCULATED PROPERTIES

• Acid pKa: 8.434674
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.5819983
• LogD (pH = 7.4): 2.5443459
• Log P: 2.5825
• Molar Refractivity: 72.8166 cm^3
• Polarizability: 28.365637 Å^3
• Polar Surface Area: 78.79 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
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 97%