2,3-dichlorooxanthrene

• ChemBase ID: 167053
• Molecular Formular: C12H6Cl2O2
• Molecular Mass: 253.08084
• Monoisotopic Mass: 251.97448479
• SMILES: c1ccc2c(c1)Oc1c(O2)cc(c(c1)Cl)Cl
• Canonical SMILES: Clc1cc2Oc3ccccc3Oc2cc1Cl
• InChI: InChI=1S/C12H6Cl2O2/c13-7-5-11-12(6-8(7)14)16-10-4-2-1-3-9(10)15-11/h1-6H
• InChIKey: YCIYTXRUZSDMRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dichlorooxanthrene
• IUPAC Traditional name: 2,3-dichlorodibenzo-P-dioxin
• Synonyms: 2,3-Dichloro-dibenzo[b,e][1,4]dioxin; PCDD 10; 2,3-Dichlorodibenzo-p-dioxin

Database IDs

• CAS Number: 29446-15-9
• PubChem SID: 162261186
• PubChem CID: 34586

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.208664
• LogD (pH = 7.4): 4.208664
• Log P: 4.208664
• Molar Refractivity: 62.0912 cm^3
• Polarizability: 24.453096 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO (Sparingly); Ether; Tetrahydrofuran
• Apperance: Off-White Solid
• Melting Point: 156-159°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - D434085

PCDD, a significant environmental pollutant. A confirmed human carcinogen, produced as a by-product during the manufacturing of organochlorides.

REFERENCES

• Jansson, S., et al.: Environ. Sci. Technol., 43, 7032 (2009)
• Iida, T., et al.: Biosci., Biotechnol., Biochem., 73, 822 (2009)