ethyl 2-(2,4-dichloro-5-nitrophenoxy)acetate

• ChemBase ID: 41374
• Molecular Formular: C10H9Cl2NO5
• Molecular Mass: 294.08816
• Monoisotopic Mass: 292.98577775
• SMILES: c1(c(cc(c(c1)OCC(=O)OCC)Cl)Cl)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(OCC(=O)OCC)c(cc1Cl)Cl
• InChI: InChI=1S/C10H9Cl2NO5/c1-2-17-10(14)5-18-9-4-8(13(15)16)6(11)3-7(9)12/h3-4H,2,5H2,1H3
• InChIKey: NYQSHGYWJBFIFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09972207
• PubChem SID: 162046137
• PubChem CID: 302829

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.9443333
• LogD (pH = 7.4): 2.9443333
• Log P: 2.9443333
• Molar Refractivity: 65.0578 cm^3
• Polarizability: 25.08895 Å^3
• Polar Surface Area: 81.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%