1,2,3,4-tetrachloro-5,6-dinitrobenzene

• ChemBase ID: 83062
• Molecular Formular: C6Cl4N2O4
• Molecular Mass: 305.8872
• Monoisotopic Mass: 303.86121721
• SMILES: [N+](=O)(c1c(c(c(c(c1Cl)Cl)Cl)Cl)[N+](=O)[O-])[O-]
• Canonical SMILES: [O-][N+](=O)c1c([N+](=O)[O-])c(Cl)c(c(c1Cl)Cl)Cl
• InChI: InChI=1S/C6Cl4N2O4/c7-1-2(8)4(10)6(12(15)16)5(3(1)9)11(13)14
• InChIKey: XDIPOBQVBXLETD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,3,4-tetrachloro-5,6-dinitrobenzene
• IUPAC Traditional name: 1,2,3,4-tetrachloro-5,6-dinitrobenzene
• Synonyms: 1,2,3,4-tetrachloro-5,6-dinitrobenzene

Database IDs

• CAS Number: 781-15-7
• MDL Number: MFCD00052672
• PubChem SID: 162070181
• PubChem CID: 69905

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.269393
• LogD (pH = 7.4): 4.269393
• Log P: 4.269393
• Molar Refractivity: 59.9266 cm^3
• Polarizability: 22.392866 Å^3
• Polar Surface Area: 91.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true