methyl 2,6-dichloro-3,5-dinitrobenzoate

• ChemBase ID: 242007
• Molecular Formular: C8H4Cl2N2O6
• Molecular Mass: 295.03316
• Monoisotopic Mass: 293.94464122
• SMILES: c1(c(c(c(c([N+](=O)[O-])c1)Cl)C(=O)OC)Cl)[N+](=O)[O-]
• Canonical SMILES: COC(=O)c1c(Cl)c(cc(c1Cl)[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C8H4Cl2N2O6/c1-18-8(13)5-6(9)3(11(14)15)2-4(7(5)10)12(16)17/h2H,1H3
• InChIKey: ZMRONAVCUFWMIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2,6-dichloro-3,5-dinitrobenzoate
• IUPAC Traditional name: methyl 2,6-dichloro-3,5-dinitrobenzoate
• Synonyms: methyl 2,6-dichloro-3,5-dinitrobenzoate

Database IDs

• MDL Number: MFCD22565968
• PubChem SID: 164297917
• PubChem CID: 71756920

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 16.093246
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.0647805
• LogD (pH = 7.4): 3.0647805
• Log P: 3.0647805
• Molar Refractivity: 62.3423 cm^3
• Polarizability: 22.87316 Å^3
• Polar Surface Area: 117.94 Å^2
• Rotatable Bonds: 4

PROPERTIES

Physical Property

• Melting Point: 97 - 99°C
• Hydrophobicity(logP): 1.993

Product Information

• Purity: 95%