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Molecule
2,3,7,8-Tetrachlorodibenzodioxin
CAS: 1746-01-6 · C12H4Cl4O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1746-01-6
- Molecular Formula
- C12H4Cl4O2
- Molecular Mass
- 321.97 g/mol
Identifiers
CAS Registry Number
1746-01-6
SMILES
Clc1cc2c(cc1Cl)Oc1cc(Cl)c(Cl)cc1O2
InChI Key
HGUFODBRKLSHSI-UHFFFAOYSA-N
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
Names and Synonyms
- 2,3,7,8-Tetrachlorodibenzodioxin Synonym
- Dibenzo[b,e][1,4]dioxin, 2,3,7,8-tetrachloro- Synonym
- Dibenzo-p-dioxin, 2,3,7,8-tetrachloro- Synonym
- 2,3,7,8-Tetrachlorodibenzo[b,e][1,4]dioxin Synonym
- 2,3,7,8-Tetrachlorodibenzo-p-dioxin Synonym
- TCDBD Synonym
- 2,3,7,8-Tetrachloro-p-dioxin Synonym
- 2,3,7,8-Tetrachlorodibenzo-1,4-dioxin Synonym
- Dioxin (herbicide contaminant) Synonym
- 2,3,7,8-Tetrachlorodibenzodioxin Synonym
- TCDD Synonym
- Dioxin Synonym
- 2,3,7,8-TCDD Synonym
- D 48 Synonym
- Tetrachlorodibenzodioxin Synonym
- Tetrachlorodibenzo-p-dioxin Synonym
- PCDD 48 Synonym
- 2378TCDD Synonym
- 2,3,7,8-Tetrachlorodibenzo-p-dioxin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 321.97 g/mol | CAS Common Chemistry |
| 321.97400000000005 g/mol | RDKit | |
| 321.974 g/mol | RDKit | |
| 321.962 g/mol | chempirical lib | |
| Density | 1.80 g/cm³ | CAS Common Chemistry |
| 1.8 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/2,3,7,8-Tetrachlorodibenzodioxin | CAS Common Chemistry |
| Canonical SMILES | ClC=1C=C2OC3=CC(Cl)=C(Cl)C=C3OC2=CC1Cl | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=HGUFODBRKLSHSI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 305-306 °C | CAS Common Chemistry |
| Name | 2,3,7,8-Tetrachlorodibenzo-p-dioxin | CAS Common Chemistry |
| 2,3,7,8-Tetrachlorodibenzodioxin | CAS Common Chemistry | |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 18.46 Ų | RDKit |
| LogP | 6.198200000000001 | RDKit |
| 6.1982 | RDKit | |
| Molar Refractivity | 73.07200000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 319.896540088 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 321.97 g/mol; density = 1.800 g/mL. Edit any field — others recompute live.
