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

• ChemBase ID: 298276
• Molecular Formular: C10H13BFNO3
• Molecular Mass: 225.0245232
• Monoisotopic Mass: 225.0972519
• SMILES: B(c1cc(cc(c1)F)CCN(C)C=O)(O)O
• Canonical SMILES: O=CN(CCc1cc(F)cc(c1)B(O)O)C
• InChI: InChI=1S/C10H13BFNO3/c1-13(7-14)3-2-8-4-9(11(15)16)6-10(12)5-8/h4-7,15-16H,2-3H2,1H3
• InChIKey: VMMYAUAZRUFOTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-fluoro-5-[2-(N-methylformamido)ethyl]phenyl}boronic acid
• IUPAC Traditional name: 3-fluoro-5-[2-(N-methylformamido)ethyl]phenylboronic acid
• Synonyms: N-Propyl 3-borono-5-fluorobenzamide; 3-Fluoro-5-(n-propylcarbamoyl)benzeneboronic acid; 3-氟-5-(正丙基氨甲酰基)苯硼酸

Database IDs

• CAS Number: 874219-37-1
• MDL Number: MFCD08235054
• PubChem SID: 180683807
• PubChem CID: 73995447

CALCULATED PROPERTIES

• Acid pKa: 8.57381
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1195357
• LogD (pH = 7.4): 1.0918766
• Log P: 1.1199
• Molar Refractivity: 53.8983 cm^3
• Polarizability: 21.824202 Å^3
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95-97°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%