methyl 2-(2,4-dinitrophenyl)acetate

• ChemBase ID: 287325
• Molecular Formular: C9H8N2O6
• Molecular Mass: 240.16962
• Monoisotopic Mass: 240.03823599
• SMILES: COC(=O)Cc1c(cc(cc1)[N+](=O)[O-])[N+](=O)[O-]
• Canonical SMILES: COC(=O)Cc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C9H8N2O6/c1-17-9(12)4-6-2-3-7(10(13)14)5-8(6)11(15)16/h2-3,5H,4H2,1H3
• InChIKey: HTANURMJHZJJSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(2,4-dinitrophenyl)acetate
• IUPAC Traditional name: methyl 2-(2,4-dinitrophenyl)acetate
• Synonyms: Methyl 2-(2,4-dinitrophenyl)acetate

Database IDs

• CAS Number: 58605-12-2
• PubChem SID: 180672856
• PubChem CID: 286146

CALCULATED PROPERTIES

• Acid pKa: 18.187538
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.6368566
• LogD (pH = 7.4): 1.6368566
• Log P: 1.6368566
• Molar Refractivity: 54.7757 cm^3
• Polarizability: 20.597109 Å^3
• Polar Surface Area: 112.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%