1,2-dichloro-3-(2,6-dichlorophenoxy)-4-nitrobenzene

• ChemBase ID: 78855
• Molecular Formular: C12H5Cl4NO3
• Molecular Mass: 352.985
• Monoisotopic Mass: 350.90235375
• SMILES: [N+](=O)(c1ccc(c(c1Oc1c(cccc1Cl)Cl)Cl)Cl)[O-]
• Canonical SMILES: Clc1cccc(c1Oc1c(Cl)c(Cl)ccc1[N+](=O)[O-])Cl
• InChI: InChI=1S/C12H5Cl4NO3/c13-6-4-5-9(17(18)19)12(10(6)16)20-11-7(14)2-1-3-8(11)15/h1-5H
• InChIKey: HLUHRZSHLHULJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-dichloro-3-(2,6-dichlorophenoxy)-4-nitrobenzene
• IUPAC Traditional name: 1,2-dichloro-3-(2,6-dichlorophenoxy)-4-nitrobenzene
• Synonyms: 1,2-dichloro-3-(2,6-dichlorophenoxy)-4-nitrobenzene

Database IDs

• MDL Number: MFCD00116482
• PubChem SID: 162043618
• PubChem CID: 2774360

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.8296957
• LogD (pH = 7.4): 5.8296957
• Log P: 5.8296957
• Molar Refractivity: 78.8427 cm^3
• Polarizability: 30.350065 Å^3
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false