ethyl 2-(2,4-dinitrophenyl)acetate

• ChemBase ID: 287070
• Molecular Formular: C10H10N2O6
• Molecular Mass: 254.1962
• Monoisotopic Mass: 254.05388605
• SMILES: CCOC(=O)Cc1c(cc(cc1)[N+](=O)[O-])[N+](=O)[O-]
• Canonical SMILES: CCOC(=O)Cc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C10H10N2O6/c1-2-18-10(13)5-7-3-4-8(11(14)15)6-9(7)12(16)17/h3-4,6H,2,5H2,1H3
• InChIKey: GLXVIYXAYZPDSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(2,4-dinitrophenyl)acetate
• IUPAC Traditional name: ethyl 2-(2,4-dinitrophenyl)acetate
• Synonyms: Ethyl 2-(2,4-dinitrophenyl)acetate

Database IDs

• CAS Number: 68084-17-3
• MDL Number: MFCD00276969
• PubChem SID: 180672601
• PubChem CID: 106546

CALCULATED PROPERTIES

• Acid pKa: 18.187338
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.9936645
• LogD (pH = 7.4): 1.9936645
• Log P: 1.9936645
• Molar Refractivity: 59.5243 cm^3
• Polarizability: 22.40417 Å^3
• Polar Surface Area: 112.58 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%