ethyl 2-amino-6-fluoro-3-nitrobenzoate

• ChemBase ID: 801095
• Molecular Formular: C9H9FN2O4
• Molecular Mass: 228.1771632
• Monoisotopic Mass: 228.054635
• SMILES: c1(C(=O)OCC)c(c(ccc1F)[N+](=O)[O-])N
• Canonical SMILES: CCOC(=O)c1c(F)ccc(c1N)[N+](=O)[O-]
• InChI: InChI=1S/C9H9FN2O4/c1-2-16-9(13)7-5(10)3-4-6(8(7)11)12(14)15/h3-4H,2,11H2,1H3
• InChIKey: PJSMHOIXOKZIMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-amino-6-fluoro-3-nitrobenzoate
• IUPAC Traditional name: ethyl 2-amino-6-fluoro-3-nitrobenzoate
• Synonyms: 2-Amino-6-fluoro-3-nitro-benzoic acid ethyl ester

Database IDs

• CAS Number: 150368-37-9

CALCULATED PROPERTIES

• Acid pKa: 11.782884
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8872907
• LogD (pH = 7.4): 2.887274
• Log P: 2.887291
• Molar Refractivity: 54.0692 cm^3
• Polarizability: 19.508207 Å^3
• Polar Surface Area: 95.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%