methyl 2-(3,4,5-triethoxy-2-nitrophenyl)acetate

• ChemBase ID: 38193
• Molecular Formular: C15H21NO7
• Molecular Mass: 327.32974
• Monoisotopic Mass: 327.13180202
• SMILES: c1c(c(c(c(c1CC(=O)OC)[N+](=O)[O-])OCC)OCC)OCC
• Canonical SMILES: CCOc1cc(CC(=O)OC)c(c(c1OCC)OCC)[N+](=O)[O-]
• InChI: InChI=1S/C15H21NO7/c1-5-21-11-8-10(9-12(17)20-4)13(16(18)19)15(23-7-3)14(11)22-6-2/h8H,5-7,9H2,1-4H3
• InChIKey: RTEJDAWLBLDSBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(3,4,5-triethoxy-2-nitrophenyl)acetate
• IUPAC Traditional name: methyl 2-(3,4,5-triethoxy-2-nitrophenyl)acetate
• Synonyms: Methyl (3,4,5-triethoxy-2-nitrophenyl)acetate

Database IDs

• MDL Number: MFCD12028481
• PubChem SID: 161001500
• PubChem CID: 25220870

CALCULATED PROPERTIES

• Acid pKa: 19.231905
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.2942824
• LogD (pH = 7.4): 2.2942824
• Log P: 2.2942824
• Molar Refractivity: 83.0948 cm^3
• Polarizability: 31.686522 Å^3
• Polar Surface Area: 99.81 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false