ethyl 3-fluoro-4-nitrobenzoate

• ChemBase ID: 66252
• Molecular Formular: C9H8FNO4
• Molecular Mass: 213.1625232
• Monoisotopic Mass: 213.04373596
• SMILES: C(=O)(c1cc(c(cc1)[N+](=O)[O-])F)OCC
• Canonical SMILES: CCOC(=O)c1ccc(c(c1)F)[N+](=O)[O-]
• InChI: InChI=1S/C9H8FNO4/c1-2-15-9(12)6-3-4-8(11(13)14)7(10)5-6/h3-5H,2H2,1H3
• InChIKey: BFEJCZKSFRXXDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-fluoro-4-nitrobenzoate
• IUPAC Traditional name: ethyl 3-fluoro-4-nitrobenzoate
• Synonyms: Ethyl 3-fluoro-4-nitrobenzoate

Database IDs

• CAS Number: 914347-91-4
• MDL Number: MFCD07782042
• PubChem SID: 162031991
• PubChem CID: 45036938

CALCULATED PROPERTIES

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• 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: 18.328856 Å^3
• Polar Surface Area: 69.44 Å^2

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%