1-Acetoxypyrene-3,6,8-tris(dimethylsulfonamide)
Basic information
- CAS
127044-62-6- Standard SMILES
CC(=O)Oc1cc(S(=O)(=O)N(C)C)c2ccc3c(S(=O)(=O)N(C)C)cc(S(=O)(=O)N(C)C)c4ccc1c2c43- InChIKey
VQNRRBGKSXXSFH-UHFFFAOYSA-N- Molecular formula
- C24H27N3O8S3
- Average molar mass
- 581.7 g/mol
- Monoisotopic mass
- 581.09602835
Names & identifiers
- Preferred name
- 1-Acetoxypyrene-3,6,8-tris(dimethylsulfonamide)
- IUPAC
- [3,6,8-tris(dimethylsulfamoyl)pyren-1-yl] acetate
- English name
- 8-Acetoxy-N,N,N',N',N'',N''-hexamethylpyrene-1,3,6-trisulfonamide
- Molecular formula
- C24H27N3O8S3
- Molecular weight
- 581.68
Names & synonyms
127044-62-6RefChem:4289601-Acetoxypyrene-3,6,8-tris(dimethylsulfonamide)631-383-8[3,6,8-tris(dimethylsulfamoyl)pyren-1-yl] Acetate8-Acetoxy-N,N,N',N',N'',N''-hexamethylpyrene-1,3,6-trisulfonamideSCHEMBL5924548-Acetoxy-N,N,N',N',N",N"-hexamethylpyrene-1,3,6-trisulfonamide8-ACETOXYPYRENE-1,3,6-TRIS(DIMETHYLSULFONAMIDE)8-acetoxy-N,N,N,N,N,N-hexamethylpyrene-1,3,6-trisulfonamid8-ACETOXY-N,N,N',N',N'',N''-HEXAMEPYRENE -1,3,6-TRISULFONAM.1,3,6-Pyrenetrisulfonamide, 8-(acetyloxy)-N1,N1,N3,N3,N6,N6-hexamethyl-
Database identifiers
- CAS
127044-62-6- PubChem CID
- 4349448
- EC Number
- 631-383-8
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 164 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 11
- Rotatable bonds
- 8
- Heavy atoms
- 38
- Formal charge
- 0
- Complexity
- 1,230
Physicochemical properties
- Melting point
- 252 · 252-254 °C(lit.)
- Boiling point
- 780.2 · 780.2±70.0 °C(Predicted)
- Density
- 1.468 · 1.468±0.06 g/cm3(Predicted)
- storage temp.
- 20 °C · −20°C
- solubility
- DMF: soluble
- pka
- -5.79 · -5.79±0.70(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 335 · H335-H319-H315
- Precautionary statements
- 264 · P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-36
- WGK Germany
- 3 · 3
- F
- 8 · 8-10-21
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, 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)
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 CategoriesSkin Irrit. 2 (100%)
Safety data
- F
- 8-10-21
- wgk
- 3
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36
- Hazard statements
- H335-H319-H315
- Precautionary statements
- P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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