2-[[5-(4-Bromophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
Basic information
- CAS
397291-42-8- Standard SMILES
CCOc1ccc(-n2c(SCC(=O)c3ccc4c(c3)OCCO4)nnc2-c2ccc(Br)cc2)cc1- InChIKey
WWWNBPLSEHKOGP-UHFFFAOYSA-N- Molecular formula
- C26H22BrN3O4S
- Average molar mass
- 552.4 g/mol
- Monoisotopic mass
- 551.05144
Names & identifiers
- Preferred name
- 2-[[5-(4-Bromophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
- IUPAC
- 2-[[5-(4-bromophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
- English name
- 2-[[5-(4-Bromophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
- Molecular formula
- C26H22BrN3O4S
- Molecular weight
- 552.44
Names & synonyms
397291-42-82-{[5-(4-bromophenyl)-4-(4-ethoxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethan-1-one2-{[5-(4-bromophenyl)-4-(4-ethoxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanoneAKOS0020446202-[[5-(4-bromophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanoneST50053611F0820-04021-(2H,3H-benzo[3,4-e]1,4-dioxin-6-yl)-2-[5-(4-bromophenyl)-4-(4-ethoxyphenyl)( 1,2,4-triazol-3-ylthio)]ethan-1-one2-((5-(4-bromophenyl)-4-(4-ethoxyphenyl)-4H-1,2,4-triazol-3-yl)thio)-1-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)ethanoneEthanone, 2-[[5-(4-bromophenyl)-4-(4-ethoxyphenyl)-4H-1,2,4-triazol-3-yl]thio]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-
Database identifiers
- CAS
397291-42-8- PubChem CID
- 978833
- EC Number
- 114-573-0
Properties
Computed structural properties
- XLogP
- 5.7
- Topological polar surface area
- 101 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 8
- Heavy atoms
- 35
- Formal charge
- 0
- Complexity
- 690
Physicochemical properties
- Boiling point
- 731.7 · 731.7±70.0 °C(Predicted)
- Density
- 1.48 · 1.48±0.1 g/cm3(Predicted)
- pka
- 0.02 · 0.02±0.10(Predicted)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P273, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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