methyl 4-chloro-3,5-dinitrobenzoate

• ChemBase ID: 110898
• Molecular Formular: C8H5ClN2O6
• Molecular Mass: 260.5881
• Monoisotopic Mass: 259.98361357
• SMILES: COC(=O)c1cc(c(Cl)c(c1)[N+](=O)[O-])[N+](=O)[O-]
• Canonical SMILES: COC(=O)c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])Cl
• InChI: InChI=1S/C8H5ClN2O6/c1-17-8(12)4-2-5(10(13)14)7(9)6(3-4)11(15)16/h2-3H,1H3
• InChIKey: YJUFTUQWRBJBJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-chloro-3,5-dinitrobenzoate
• IUPAC Traditional name: methyl 4-chloro-3,5-dinitrobenzoate
• Synonyms: METHYL 4-CHLORO-3,5-DINITROBENZOATE

Database IDs

• CAS Number: 2552-45-6
• PubChem SID: 162096189
• PubChem CID: 96161

CALCULATED PROPERTIES

• Acid pKa: 18.05149
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.4607358
• LogD (pH = 7.4): 2.4607358
• Log P: 2.4607358
• Molar Refractivity: 57.5375 cm^3
• Polarizability: 20.831192 Å^3
• Polar Surface Area: 117.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true