ethyl 2-fluoro-5-nitrobenzoate

• ChemBase ID: 51200
• Molecular Formular: C9H8FNO4
• Molecular Mass: 213.1625232
• Monoisotopic Mass: 213.04373596
• SMILES: [N+](=O)(c1cc(C(=O)OCC)c(cc1)F)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(C(=O)OCC)c(cc1)F
• InChI: InChI=1S/C9H8FNO4/c1-2-15-9(12)7-5-6(11(13)14)3-4-8(7)10/h3-5H,2H2,1H3
• InChIKey: UJIPWFPJAVYMHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-fluoro-5-nitrobenzoate
• IUPAC Traditional name: ethyl 2-fluoro-5-nitrobenzoate
• Synonyms: 3-(Ethoxycarbonyl)-4-fluoronitrobenzene; Ethyl 2-fluoro-5-nitrobenzoate 95+%; ethyl 2-fluoro-5-nitrobenzoate; Ethyl 2-fluoro-5-nitrobenzenecarboxylate

Database IDs

• CAS Number: 367-79-3
• MDL Number: MFCD06204381
• PubChem SID: 162055963
• PubChem CID: 12793176

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: 50.373 cm^3
• Polarizability: 18.328396 Å^3
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 50 - 52°C; 53 - 55 °C; 53-55°C
• Hydrophobicity(logP): 2.086

Safety Information

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

Product Information

• Purity: >95%; >97%; 95%