{3-fluoro-4-[methoxy(methyl)carbamoyl]phenyl}boronic acid

• ChemBase ID: 96895
• Molecular Formular: C9H11BFNO4
• Molecular Mass: 226.9973432
• Monoisotopic Mass: 227.07651646
• SMILES: B(c1ccc(c(c1)F)C(=O)N(C)OC)(O)O
• Canonical SMILES: CON(C(=O)c1ccc(cc1F)B(O)O)C
• InChI: InChI=1S/C9H11BFNO4/c1-12(16-2)9(13)7-4-3-6(10(14)15)5-8(7)11/h3-5,14-15H,1-2H3
• InChIKey: QPQWMXDTOWMILI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-fluoro-4-[methoxy(methyl)carbamoyl]phenyl}boronic acid
• IUPAC Traditional name: 3-fluoro-4-[methoxy(methyl)carbamoyl]phenylboronic acid
• Synonyms: 3-Fluoro-4-(N-methoxy-N-methylcarbamoyl)benzeneboronic acid 98%; 3-Fluoro-4-[methoxy(methyl)aminocarbonyl]phenylboronic acid; 3-Fluoro-4-[methoxy(methyl)carbamoyl]benzeneboronic acid; 3-氟-4-[甲氧基(甲基)氨甲酰基]苯硼酸

Database IDs

• CAS Number: 913835-59-3
• MDL Number: MFCD08689477
• PubChem SID: 162083539
• PubChem CID: 44717471

CALCULATED PROPERTIES

• Acid pKa: 8.430471
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1940933
• LogD (pH = 7.4): 1.1560894
• Log P: 1.1946
• Molar Refractivity: 51.0419 cm^3
• Polarizability: 20.550894 Å^3
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154-156°C; 154-156°C

Safety Information

• Storage Warning: Irritant/Keep Cold
• 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%