ethyl 2-(2-chloro-4-fluoro-5-nitrophenoxy)acetate

• ChemBase ID: 40033
• Molecular Formular: C10H9ClFNO5
• Molecular Mass: 277.6335632
• Monoisotopic Mass: 277.01532829
• SMILES: c1(c(cc(c(c1)OCC(=O)OCC)Cl)F)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(OCC(=O)OCC)c(cc1F)Cl
• InChI: InChI=1S/C10H9ClFNO5/c1-2-17-10(14)5-18-9-4-8(13(15)16)7(12)3-6(9)11/h3-4H,2,5H2,1H3
• InChIKey: AJRWCBHDUPHUML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(2-chloro-4-fluoro-5-nitrophenoxy)acetate
• IUPAC Traditional name: ethyl 2-(2-chloro-4-fluoro-5-nitrophenoxy)acetate
• Synonyms: Ethyl 2-(2-chloro-4-fluoro-5-nitrophenoxy)acetate

Database IDs

• CAS Number: 439094-94-7
• MDL Number: MFCD03425715
• PubChem SID: 162044796
• PubChem CID: 2782967

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4829907
• LogD (pH = 7.4): 2.4829907
• Log P: 2.4829907
• Molar Refractivity: 60.4694 cm^3
• Polarizability: 22.927666 Å^3
• Polar Surface Area: 81.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 65 - 67 °C; 65-67°C

Safety Information

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

Product Information

• Purity: >95%