{2-fluoro-5-[(N-methylformamido)methyl]phenyl}boronic acid

• ChemBase ID: 298329
• Molecular Formular: C9H11BFNO3
• Molecular Mass: 210.9979432
• Monoisotopic Mass: 211.08160184
• SMILES: B(c1cc(ccc1F)CN(C)C=O)(O)O
• Canonical SMILES: O=CN(Cc1ccc(c(c1)B(O)O)F)C
• InChI: InChI=1S/C9H11BFNO3/c1-12(6-13)5-7-2-3-9(11)8(4-7)10(14)15/h2-4,6,14-15H,5H2,1H3
• InChIKey: ZAEPKLKERYZSOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-fluoro-5-[(N-methylformamido)methyl]phenyl}boronic acid
• IUPAC Traditional name: 2-fluoro-5-[(N-methylformamido)methyl]phenylboronic acid
• Synonyms: 5-Ethylcarbamoyl-2-fluorobenzeneboronic acid; 5-乙基氨甲酰基-2-氟苯硼酸

Database IDs

• CAS Number: 874289-45-9
• MDL Number: MFCD08436027
• PubChem SID: 180683860
• PubChem CID: 73995495

CALCULATED PROPERTIES

• Acid pKa: 8.168794
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.86727494
• LogD (pH = 7.4): 0.80022836
• Log P: 0.8682
• Molar Refractivity: 49.1433 cm^3
• Polarizability: 19.998877 Å^3
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 141-143°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: 97%