Basic information
- CAS
50585-41-6- Standard SMILES
Brc1cc2c(cc1Br)Oc1cc(Br)c(Br)cc1O2- InChIKey
JZLQUWSWOJPCAK-UHFFFAOYSA-N- Molecular formula
- C12H4Br4O2
- Average molar mass
- 499.77 g/mol
- Monoisotopic mass
- 495.69448
Overview
2,3,7,8-tetrabromodibenzodioxine is an organobromine compound that is dibenzodioxine carrying four bromo substituents at positions 2, 3, 7 and 8. It is a dibenzodioxine and an organobromine compound.
Names & identifiers
- Preferred name
- 2,3,7,8-Tetrabromodibenzo-p-dioxin
- IUPAC
- 2,3,7,8-tetrabromodibenzo-p-dioxin
- English name
- 2,3,7,8-Tetrabromodibenzo-p-dioxin
- Molecular formula
- C12H4Br4O2
- Molecular weight
- 499.77
Names & synonyms
2,3,7,8-TETRABROMODIBENZO-P-DIOXIN50585-41-62,3,7,8-Tetrabromodibenzo-4-dioxin2,3,7,8-Tetrabromodibenzodioxin2,3,7,8-TBDDDTXSID607352404PL7F455ERefChem:81461DTXCID30408552,3,7,8-tetrabromooxanthreneCHEMBL3419682,3,7,8-TETRABROMODIBENZOFURAN (13C12, 99%) 5 UG/ML IN NONANE
Show more names
2,3,7,8-TeBDD2,3,7,8-tetrabromo-dibenzo-p-dioxi2,3,7,8-TETRABROMODIBENZO-PARA-DIOXIN2,3,7,8-Tetrabromodibenzo[b,e][1,4]dioxine)(1,4)dioxin,2,3,7,8-tetrabromo-dibenzo(2,3,7,8-tetrabromodibenzo[b,e][1,4]dioxine
CCRIS 7511BRN 0273317Dibenzo-p-dioxin, 2,3,7,8-tetrabromo-UNII-04PL7F455EJZLQUWSWOJPCAK-UHFFFAOYSA-N2,3,7,8-tetrabromodibenzodioxineDibenzo(b,e)(1,4)dioxin, 2,3,7,8-tetrabromo-4-19-00-00339 (Beilstein Handbook Reference)
Database identifiers
- CAS
50585-41-6
Properties
Computed structural properties
- XLogP
- 6.7
- 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
- 258
Experimental & physicochemical properties
SpringerMaterials PropertiesBoiling point
LogP6.5
Endocrine DisruptorsPotential endocrine disrupting compound
Collision Cross Section169.4 Ų [M]+ [CCS Type: TIMS, Method: calibration with PAHs]
Physicochemical properties
- Melting point
- 334 °C · 334 °C
- Boiling point
- 467.5 · 467.5±45.0 °C(Predicted)
- Density
- 2.3371 · 2.3371 (rough estimate)
- refractive index
- 1.5 · 1.5000 (estimate)
- Henry's Law Constant
- 3 · 3.0×100 mol/(m3Pa) at 25℃, Ebert et al. (2023)
- FDA UNII
- 4 PL7F455E · 04PL7F455E
- EPA Substance Registry System
- 2 · 2,3,7,8-Tetrabromodibenzo-p-dioxin (50585-41-6)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Hazard information
Regulatory InformationHazard Traits - Bioaccumulation; Environmental Persistence
Chemistry & industry
Applications
Uses2,3,7,8-Tetrabromodibenzo-p-dioxin is used in the development of analytical methods for the detection of PBDD/DF in environmental samples.
Suppliers15 total
江苏艾康生物医药研发有限公司025-025-66113011 15955137747 · [email protected]
上海稳同科技有限公司02151600108 13062666369 · [email protected]
吉林中科研伸科技有限公司18143011203 · [email protected]
河南利恩化工产品有限公司0371-63357898 15378766539 · [email protected]
上海敏寒医药科技有限公司17612188245 · [email protected]
河南东元化工科技有限公司16696119288 · [email protected]
天津阿尔塔科技有限公司022-6537-8550 15522853686 · [email protected]
热耳科技（上海）有限公司021-64400900 15800436310 · [email protected]
郑州汇聚化工有限公司0371-55900031 18137872243 · [email protected]
河南普赛化工产品有限公司0371-60919097 15378766539 · [email protected]
深圳聚合生化科技有限公司+86-400-002-6226 13028896684 · [email protected]
青岛腾龙微波科技有限公司0532-83818797 17669478191 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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