2,3,7,8-tetrachlorooxanthrene

• ChemBase ID: 125203
• Molecular Formular: C12H4Cl4O2
• Molecular Mass: 321.97096
• Monoisotopic Mass: 319.89654009
• SMILES: Clc1cc2Oc3c(Oc2cc1Cl)cc(Cl)c(Cl)c3
• Canonical SMILES: Clc1cc2Oc3cc(Cl)c(cc3Oc2cc1Cl)Cl
• InChI: InChI=1S/C12H4Cl4O2/c13-5-1-9-10(2-6(5)14)18-12-4-8(16)7(15)3-11(12)17-9/h1-4H
• InChIKey: HGUFODBRKLSHSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,7,8-tetrachlorooxanthrene
• IUPAC Traditional name: dioxin
• Synonyms: Tetradioxin; Tetrachlorodibenzodioxin; Tetrachlorodibenzo-p-dioxin; 2,3,7,8-Tetrachlorodibenzodioxin; 2,3,7,8-Tetrachlorodibenzo[b,e][1,4]dioxin; 2,3,7,8-Tetrachlorodibenzo-1,4-dioxin; 2,3,7,8-Tetrachlorodibenzodioxin; D 48; Dioxin; PCDD 48; TCDBD; TCDD; Tetrachlorodibenzo-p-dioxin; 2,3,7,8-Tetrachloro-p-dioxin

Database IDs

• CAS Number: 1746-01-6
• PubChem SID: 162219553
• PubChem CID: 15625
• CHEBI ID: 28119
• CHEMBL: 30327
• Chemspider ID: 14865
• KEGG ID: C07557
• Wikipedia Title: 2,3,7,8-Tetrachlorodibenzodioxin

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.4167533
• LogD (pH = 7.4): 5.4167533
• Log P: 5.4167533
• Molar Refractivity: 71.7008 cm^3
• Polarizability: 28.351727 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: 0.2 μg/L at 25 °C in water; Chloroform (Sparingly)
• Apperance: White Solid
• Melting Point: 284-287°C; 305°C
• Flash Point: 164.2 °C
• Density: 1.8 g cm^-3
• Vapor Pressure: 1.5×10^-9 mmHg
• Partition Coefficient: 6.8

Safety Information

• Storage Condition: Refrigerator
• European Hazard Symbols: Highly toxic (T+)
• Risk Statements: R26/27/28 R45
• Safety Statements: S36/37 S62
• NFPA704:
  

  1

  4

  0

DETAILS

Toronto Research Chemicals - T291370

A toxic polychlorinated dibenzo-p-dioxin detected in domestic meat and poultry.

REFERENCES

• Feil, V., et al.: J. Agric. Food Chem., 48, 6163 (2000)
• Huwe, J., et al.: Food Addit. Contam., 21, 182 (2000)
• Llobet, J., et al.: Toxicol. Lett., 178, 117 (2000)