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

• ChemBase ID: 298193
• Molecular Formular: C9H11BFNO4
• Molecular Mass: 226.9973432
• Monoisotopic Mass: 227.07651646
• SMILES: B(c1ccc(c(c1)F)OCN(C)C=O)(O)O
• Canonical SMILES: O=CN(COc1ccc(cc1F)B(O)O)C
• InChI: InChI=1S/C9H11BFNO4/c1-12(5-13)6-16-9-3-2-7(10(14)15)4-8(9)11/h2-5,14-15H,6H2,1H3
• InChIKey: FVMHHAUHVMFAAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-fluoro-4-[(N-methylformamido)methoxy]phenyl}boronic acid
• IUPAC Traditional name: 3-fluoro-4-[(N-methylformamido)methoxy]phenylboronic acid
• Synonyms: 3-Fluoro-4-(2-hydroxyethylaminocarbonyl)phenylboronic acid; 3-Fluoro-4-(2-hydroxyethylcarbamoyl)benzeneboronic acid; 3-氟-4-(2-羟基乙基氨甲酰基)苯硼酸

Database IDs

• CAS Number: 874289-21-1
• MDL Number: MFCD08689535
• PubChem SID: 180683724
• PubChem CID: 73995384

CALCULATED PROPERTIES

• Acid pKa: 8.71172
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0749348
• LogD (pH = 7.4): 1.0546241
• Log P: 1.0752
• Molar Refractivity: 49.8924 cm^3
• Polarizability: 20.737072 Å^3
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 217-219°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%