ethyl 3-(2,4-dichloro-5-nitrophenyl)-3-oxopropanoate

• ChemBase ID: 54789
• Molecular Formular: C11H9Cl2NO5
• Molecular Mass: 306.09886
• Monoisotopic Mass: 304.98577775
• SMILES: c1([N+](=O)[O-])cc(C(=O)CC(=O)OCC)c(cc1Cl)Cl
• Canonical SMILES: [O-][N+](=O)c1cc(C(=O)CC(=O)OCC)c(cc1Cl)Cl
• InChI: InChI=1S/C11H9Cl2NO5/c1-2-19-11(16)5-10(15)6-3-9(14(17)18)8(13)4-7(6)12/h3-4H,2,5H2,1H3
• InChIKey: UCLHXGMQGGFJNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(2,4-dichloro-5-nitrophenyl)-3-oxopropanoate
• IUPAC Traditional name: ethyl 3-(2,4-dichloro-5-nitrophenyl)-3-oxopropanoate
• Synonyms: Ethyl 3-(2,4-dichloro-5-nitrophenyl)-3-oxopropanoate

Database IDs

• CAS Number: 174312-93-7
• MDL Number: MFCD00431317
• PubChem SID: 162059552
• PubChem CID: 761454

CALCULATED PROPERTIES

• Molar Refractivity: 69.2569 cm^3
• Polarizability: 26.299261 Å^3
• Polar Surface Area: 89.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 8.965932
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.0737488
• LogD (pH = 7.4): 3.0622633
• Log P: 3.0738974

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false