1,2,7,9-Tetrachlorodibenzo-p-dioxin
Basic information
- CAS
71669-23-3- Standard SMILES
Clc1cc(Cl)c2c(c1)Oc1ccc(Cl)c(Cl)c1O2- InChIKey
QIKHBBZEUNSCAF-UHFFFAOYSA-N- Molecular formula
- C12H4Cl4O2
- Average molar mass
- 322 g/mol
- Monoisotopic mass
- 319.89654
Names & identifiers
- Preferred name
- 1,2,7,9-Tetrachlorodibenzo-p-dioxin
- IUPAC
- 1,2,7,9-tetrachlorodibenzo-p-dioxin
- English name
- 1,2,7,9-TCDD
- Molecular formula
- C12H4Cl4O2
- Molecular weight
- 321.97
Names & synonyms
1,2,7,9-TETRACHLORODIBENZO-P-DIOXIN71669-23-31,2,7,9-TCDDUNII-457HCG5F5E457HCG5F5E1,2,7,9-tetrachlorodibenzodioxinDibenzo(b,e)(1,4)dioxin, 1,2,7,9-tetrachloro-PCDD 40DTXSID20740871,2,7,9-Tetrachlorodibenzo(b,e)(1,4)dioxinRefChem:71588DTXCID0047082
Show more names
1,2,7,9-Tetrachlorodibenzo[1,4]dioxin1,2,7,9-Tetrachlorodibenzo[b,e][1,4]dioxinDibenzo[b,e][1,4]dioxin, 1,2,7,9-tetrachloro-
1,2,7,9-TetrachlorooxanthreneQ27258812
Database identifiers
- CAS
71669-23-3- PubChem CID
- 51374
- DTXSID
DTXSID2074087- UNII
- 457HCG5F5E
- Nikkaji
- J247.807B
Properties
Computed structural properties
- XLogP
- 6.4
- Topological polar surface area
- 18.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 316
Experimental & physicochemical properties
LogP6.86
Physicochemical properties
- Boiling point
- 415.3 · 415.3±45.0 °C(Predicted)
- Density
- 1.643 · 1.643±0.06 g/cm3(Predicted)
- Henry's Law Constant
- 8.3 · 8.3×10-1 mol/(m3Pa) at 25℃, Wang and Wong (2002)
- FDA UNII
- 457 HCG5F5E · 457HCG5F5E
- EPA Substance Registry System
- 1 · 1,2,7,9-Tetrachlorodibenzo-p-dioxin (71669-23-3)
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Compound notes
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