3-(Ethyl(3-methyl-4-(2-(6-(methylsulfonyl)-2-benzothiazolyl)diazenyl)phenyl)amino)propanenitrile
Basic information
- CAS
16588-67-3- Standard SMILES
CCN(CCC#N)c1ccc(N=Nc2nc3ccc(S(C)(=O)=O)cc3s2)c(C)c1- InChIKey
IMWICXCTLULCFP-UHFFFAOYSA-N- Molecular formula
- C20H21N5O2S2
- Average molar mass
- 427.5 g/mol
- Monoisotopic mass
- 427.11366728
Names & identifiers
- Preferred name
- 3-(Ethyl(3-methyl-4-(2-(6-(methylsulfonyl)-2-benzothiazolyl)diazenyl)phenyl)amino)propanenitrile
- IUPAC
- 3-[N-ethyl-3-methyl-4-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)diazenyl]anilino]propanenitrile
- English name
- 3-[ethyl[3-methyl-4-[[6-(methylsulphonyl)benzothiazol-2-yl]azo]phenyl]amino]propiononitrile
- Molecular formula
- C20H21N5O2S2
- Molecular weight
- 427.54
Names & synonyms
16588-67-33-[Ethyl[3-methyl-4-[2-[6-(methylsulfonyl)-2-benzothiazolyl]diazenyl]phenyl]amino]propanenitrile3-(Ethyl(3-methyl-4-(2-(6-(methylsulfonyl)-2-benzothiazolyl)diazenyl)phenyl)amino)propanenitrileRefChem:10671423-[N-ethyl-3-methyl-4-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)diazenyl]anilino]propanenitrile3-[Ethyl[3-methyl-4-[[6-(methylsulphonyl)benzothiazol-2-yl]azo]phenyl]amino]propiononitrilePropanenitrile, 3-(ethyl(3-methyl-4-((6-(methylsulfonyl)-2-benzothiazolyl)azo)phenyl)amino)-DISPERSE RED 883-(Ethyl(3-methyl-4-((6-(methylsulphonyl)benzothiazol-2-yl)azo)phenyl)amino)propiononitrilePropanenitrile, 3-[ethyl[3-methyl-4-[[6-(methylsulfonyl)-2-benzothiazolyl]azo]phenyl]amino]-EINECS 240-646-23-(Ethyl(3-methyl-4-((6-(methylsulfonyl)-2-benzothiazolyl)azo)phenyl)amino)propanenitrile
Show more names
C.I. Disperse Red 88 press cake3-(N-ETHYL-4-((METHYLSULPHONYL)-2-BENZOTHIAZOLYL)AZO)-META.3-[Ethyl[3-methyl-4-[[6-(methylsulfonyl)-2-benzothiazolyl]azo]phenyl]amino]propanenitrile
Properties
Computed structural properties
- XLogP
- 4.3
- Topological polar surface area
- 135 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 7
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 729
Physicochemical properties
- Boiling point
- 695.7 · 695.7±65.0 °C(Predicted)
- Density
- 1.32 · 1.32±0.1 g/cm3(Predicted)
- pka
- 2.27 · 2.27±0.50(Predicted)
- EPA Substance Registry System
- 3 · Propanenitrile, 3-[ethyl[3-methyl-4-[[6-(methylsulfonyl)-2-benzothiazolyl]azo]phenyl]amino]- (16588-67-3)
- TSCA
- TSCA listed
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 InformationChemical: Propionitrile, 3-[N-ethyl-4-[[6-(methylsulfonyl)-2-benzothiazolyl]azo]-m-toluidino]-
Safety data
- tsca
- TSCA listed
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationPropanenitrile, 3-[ethyl[3-methyl-4-[2-[6-(methylsulfonyl)-2-benzothiazolyl]diazenyl]phenyl]amino]-: ACTIVE
Upstream & downstream products
Upstream raw materials
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Related reactions
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Compound notes
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