methyl 2-methyl-3,5-dinitrobenzoate

• ChemBase ID: 815980
• Molecular Formular: C9H8N2O6
• Molecular Mass: 240.16962
• Monoisotopic Mass: 240.03823599
• SMILES: c1(C(=O)OC)c(c(cc(c1)[N+](=O)[O-])[N+](=O)[O-])C
• Canonical SMILES: COC(=O)c1cc(cc(c1C)[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C9H8N2O6/c1-5-7(9(12)17-2)3-6(10(13)14)4-8(5)11(15)16/h3-4H,1-2H3
• InChIKey: ISOMVMHVOAAAJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-methyl-3,5-dinitrobenzoate
• IUPAC Traditional name: methyl 2-methyl-3,5-dinitrobenzoate
• Synonyms: 2-METHYL-3,5-DINITRO-BENZOIC ACID METHYL ESTER

Database IDs

• CAS Number: 52090-24-1

CALCULATED PROPERTIES

• Acid pKa: 18.119707
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.3701127
• LogD (pH = 7.4): 2.3701127
• Log P: 2.3701127
• Molar Refractivity: 55.7655 cm^3
• Polarizability: 20.508453 Å^3
• Polar Surface Area: 112.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%