3,4-dichloro-2,6-dinitrophenol

• ChemBase ID: 84687
• Molecular Formular: C6H2Cl2N2O5
• Molecular Mass: 252.99648
• Monoisotopic Mass: 251.93407653
• SMILES: [N+](=O)(c1cc(c(c(c1O)[N+](=O)[O-])Cl)Cl)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(Cl)c(c(c1O)[N+](=O)[O-])Cl
• InChI: InChI=1S/C6H2Cl2N2O5/c7-2-1-3(9(12)13)6(11)5(4(2)8)10(14)15/h1,11H
• InChIKey: CTCOFMWFBMXCCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dichloro-2,6-dinitrophenol
• IUPAC Traditional name: 3,4-dichloro-2,6-dinitrophenol
• Synonyms: 3,4-Dichloro-2,6-dinitrophenol

Database IDs

• MDL Number: MFCD09836174
• PubChem SID: 162071803
• PubChem CID: 284960

CALCULATED PROPERTIES

• Acid pKa: 2.6547585
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.97594833
• LogD (pH = 7.4): 0.93788767
• Log P: 2.757738
• Molar Refractivity: 52.2979 cm^3
• Polarizability: 19.006277 Å^3
• Polar Surface Area: 111.87 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true