ethyl 5-fluoro-2-nitrobenzoate

• ChemBase ID: 811351
• Molecular Formular: C9H8FNO4
• Molecular Mass: 213.1625232
• Monoisotopic Mass: 213.04373596
• SMILES: c1(C(=O)OCC)c(ccc(c1)F)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1C(=O)OCC)F
• InChI: InChI=1S/C9H8FNO4/c1-2-15-9(12)7-5-6(10)3-4-8(7)11(13)14/h3-5H,2H2,1H3
• InChIKey: LNFCVLHYTOGQEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-fluoro-2-nitrobenzoate
• IUPAC Traditional name: ethyl 5-fluoro-2-nitrobenzoate
• Synonyms: ETHYL 5-FLUORO-2-NITROBENZOATE

Database IDs

• CAS Number: 364-51-2

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4162169
• LogD (pH = 7.4): 2.4162169
• Log P: 2.4162169
• Molar Refractivity: 49.3688 cm^3
• Polarizability: 18.33098 Å^3
• Polar Surface Area: 69.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%