{4-fluoro-3-[(N-methylformamido)methyl]phenyl}boronic acid

• ChemBase ID: 298223
• Molecular Formular: C9H11BFNO3
• Molecular Mass: 210.9979432
• Monoisotopic Mass: 211.08160184
• SMILES: B(c1ccc(c(c1)CN(C)C=O)F)(O)O
• Canonical SMILES: OB(c1ccc(c(c1)CN(C=O)C)F)O
• InChI: InChI=1S/C9H11BFNO3/c1-12(6-13)5-7-4-8(10(14)15)2-3-9(7)11/h2-4,6,14-15H,5H2,1H3
• InChIKey: UXZUUQBQPXLCKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-fluoro-3-[(N-methylformamido)methyl]phenyl}boronic acid
• IUPAC Traditional name: 4-fluoro-3-[(N-methylformamido)methyl]phenylboronic acid
• Synonyms: 3-Ethylcarbamoyl-4-fluorobenzeneboronic acid; 3-乙基氨甲酰基-4-氟苯硼酸

Database IDs

• CAS Number: 874219-20-2
• MDL Number: MFCD08235039
• PubChem SID: 180683754
• PubChem CID: 73995411

CALCULATED PROPERTIES

• Acid pKa: 8.765253
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.8679655
• LogD (pH = 7.4): 0.849961
• Log P: 0.8682
• Molar Refractivity: 49.1433 cm^3
• Polarizability: 19.996185 Å^3
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 260-262°C

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%