ethyl 2-(2-fluoro-4-nitrophenyl)acetate

• ChemBase ID: 292133
• Molecular Formular: C10H10FNO4
• Molecular Mass: 227.1891032
• Monoisotopic Mass: 227.05938603
• SMILES: O=C(OCC)Cc1ccc([N+](=O)[O-])cc1F
• Canonical SMILES: CCOC(=O)Cc1ccc(cc1F)[N+](=O)[O-]
• InChI: InChI=1S/C10H10FNO4/c1-2-16-10(13)5-7-3-4-8(12(14)15)6-9(7)11/h3-4,6H,2,5H2,1H3
• InChIKey: OMYSNVCRTKUTTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(2-fluoro-4-nitrophenyl)acetate
• IUPAC Traditional name: ethyl 2-(2-fluoro-4-nitrophenyl)acetate
• Synonyms: Ethyl 2-(2-fluoro-4-nitrophenyl)acetate

Database IDs

• CAS Number: 1160623-38-0
• MDL Number: MFCD20491429
• PubChem SID: 180677664
• PubChem CID: 56776686

CALCULATED PROPERTIES

• Acid pKa: 19.579763
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1963823
• LogD (pH = 7.4): 2.1963823
• Log P: 2.1963823
• Molar Refractivity: 53.4202 cm^3
• Polarizability: 20.158731 Å^3
• Polar Surface Area: 69.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%