Basic information
- CAS
3846-28-4- Standard SMILES
CN1c2cc(Cl)c(Cl)c(Cl)c2-c2cc(Cl)c(Cl)cc2S1(=O)=O- InChIKey
GLGCPQLUVFHGJW-UHFFFAOYSA-N- Molecular formula
- C13H6Cl5NO2S
- Average molar mass
- 417.5 g/mol
Names & identifiers
- Preferred name
- 2,3,8,9,10-pentachloro-6-methyl-6H-dibenzo[c,e][1,2]thiazine 5,5-dioxide
- IUPAC
- 2,3,8,9,10-pentachloro-6-methylbenzo[c][2,1]benzothiazine 5,5-dioxide
- English name
- Estr-4-en-17-one
- Molecular formula
- C13H6Cl5NO2S
- Molecular weight
- 417.52
Names & synonyms
2,3,8,9,10-pentachloro-6-methyl-6H-dibenzo[c,e][1,2]thiazine 5,5-dioxideESTR-4-EN-17-ONE6H-Dibenzo[c,e][1,2]thiazine, 2,3,8,9,10-pentachloro-6-methyl-, 5,5-dioxide
Database identifiers
- CAS
3846-28-4
Properties
Computed structural properties
- XLogP
- 5.5
- Topological polar surface area
- 45.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 541
Physicochemical properties
- Melting point
- 206 · 206-207 °C
- Boiling point
- 607.2 · 607.2±65.0 °C(Predicted)
- Density
- 1.714 · 1.714±0.06 g/cm3(Predicted)
- pka
- -7.63 · -7.63±0.20(Predicted)
Chemistry & industry
Applications
UsesEstr-4-en-17-one, is an impurity of Allylestrenol. It can be used in the synthesis of Ethylestrenol (E917830), an anabolic steroid.
Suppliers2 total
Shaanxi TNJONE Pharmaceutical Co., Ltd[email protected]
宝鸡缔都医药化工有限公司029-81145305 17791533577 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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