ethyl 2-[(2-fluorophenyl)formamido]acetate

• ChemBase ID: 40476
• Molecular Formular: C11H12FNO3
• Molecular Mass: 225.2162832
• Monoisotopic Mass: 225.08012147
• SMILES: c1(C(=O)NCC(=O)OCC)c(F)cccc1
• Canonical SMILES: CCOC(=O)CNC(=O)c1ccccc1F
• InChI: InChI=1S/C11H12FNO3/c1-2-16-10(14)7-13-11(15)8-5-3-4-6-9(8)12/h3-6H,2,7H2,1H3,(H,13,15)
• InChIKey: NBNTXYDBYCKOOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[(2-fluorophenyl)formamido]acetate
• IUPAC Traditional name: ethyl 2-[(2-fluorophenyl)formamido]acetate
• Synonyms: Ethyl 2-[(2-fluorobenzoyl)amino]acetate; Ethyl (2-fluorobenzamido)acetate; Ethyl 2-[(2-fluorobenzoyl)amino]acetate 97%

Database IDs

• MDL Number: MFCD00793744
• PubChem SID: 162045239
• PubChem CID: 2774368

CALCULATED PROPERTIES

• Acid pKa: 13.182688
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1709495
• LogD (pH = 7.4): 1.1709487
• Log P: 1.1709495
• Molar Refractivity: 55.8518 cm^3
• Polarizability: 21.060991 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 40 - 42 °C; 40-42°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%