5-Bromo-6-(1,3-dithian-2-YL)-1,3-benzodioxole
Basic information
- CAS
94671-00-8- Standard SMILES
Brc1cc2c(cc1C1SCCCS1)OCO2- InChIKey
ADJWQNNVELNXKP-UHFFFAOYSA-N- Molecular formula
- C11H11BrO2S2
- Average molar mass
- 319.2 g/mol
- Monoisotopic mass
- 317.93838
Names & identifiers
- Preferred name
- 5-Bromo-6-(1,3-dithian-2-YL)-1,3-benzodioxole
- IUPAC
- 5-bromo-6-(1,3-dithian-2-yl)-1,3-benzodioxole
- English name
- 1-[1-(2-bromo-4,5-methylenedioxyphenyl)]-1,3-dithiane
- Molecular formula
- C11H11BrO2S2
- Molecular weight
- 319.24
Names & synonyms
5-bromo-6-(1,3-dithian-2-yl)-1,3-benzodioxole94671-00-8RefChem:533776661-315-2NSC620231Benzo[1,3]dioxole, 5-bromo-6-[1,3]dithian-2-yl-SCHEMBL16854910ADJWQNNVELNXKP-UHFFFAOYSA-NAKOS024324793NSC-6202311,3-Benzodioxole, 5-bromo-6-(1,3-dithian-2-yl)-1-[1-(2-bromo-4,5-methylenedioxyphenyl)]-1,3-dithiane
Database identifiers
- CAS
94671-00-8- PubChem CID
- 359388
- EC Number
- 661-315-2
- Nikkaji
- J2.099.314F
Properties
Computed structural properties
- XLogP
- 3.8
- Topological polar surface area
- 69.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 248
Physicochemical properties
- Boiling point
- 407.4 · 407.4±45.0 °C(Predicted)
- Density
- 1.62 · 1.620±0.06 g/cm3(Predicted)
- Symbol(GHS)
- 9 · GHS09
- Signal word
- Warning
- Hazard statements
- 410 · H410
- Precautionary statements
- 273 · P273-P391-P501
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
H400 (100%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]
P273, P391, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAquatic Acute 1 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS09
- Hazard statements
- H410
- Precautionary statements
- P273-P391-P501
Suppliers
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Related reactions
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Compound notes
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