ethyl 4-fluoro-3-nitrobenzoate

• ChemBase ID: 94240
• Molecular Formular: C9H8FNO4
• Molecular Mass: 213.1625232
• Monoisotopic Mass: 213.04373596
• SMILES: O(C(=O)c1ccc(c(c1)[N+](=O)[O-])F)CC
• Canonical SMILES: CCOC(=O)c1ccc(c(c1)[N+](=O)[O-])F
• InChI: InChI=1S/C9H8FNO4/c1-2-15-9(12)6-3-4-7(10)8(5-6)11(13)14/h3-5H,2H2,1H3
• InChIKey: YONVBKVUSUGBQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 367-80-6
• MDL Number: MFCD03428515
• PubChem SID: 162080895
• PubChem CID: 21277355

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: 18.327827 Å^3
• Polar Surface Area: 69.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 46-47°C
• Boiling Point: 128-130°C/0.5mm

Safety Information

• Storage Warning: Harmful/Irritant

Product Information

• Purity: 95+%; 98%