3-chloro-4-methyl-2,6-dinitrophenol

• ChemBase ID: 290272
• Molecular Formular: C7H5ClN2O5
• Molecular Mass: 232.578
• Monoisotopic Mass: 231.98869895
• SMILES: Oc1c([N+](=O)[O-])cc(C)c(Cl)c1[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(C)c(c(c1O)[N+](=O)[O-])Cl
• InChI: InChI=1S/C7H5ClN2O5/c1-3-2-4(9(12)13)7(11)6(5(3)8)10(14)15/h2,11H,1H3
• InChIKey: SSFPPEHPQLGLCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-methyl-2,6-dinitrophenol
• IUPAC Traditional name: 3-chloro-4-methyl-2,6-dinitrophenol
• Synonyms: 3-Chloro-4-methyl-2,6-dinitrophenol

Database IDs

• CAS Number: 1330750-45-2
• PubChem SID: 180675803
• PubChem CID: 54759085

CALCULATED PROPERTIES

• Acid pKa: 4.041568
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3288802
• LogD (pH = 7.4): 0.7852259
• Log P: 2.667115
• Molar Refractivity: 50.5259 cm^3
• Polarizability: 18.696182 Å^3
• Polar Surface Area: 106.51 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%