Basic information
- CAS
59312-61-7- Standard SMILES
Cc1c(C#N)c(O)n(C)c(=O)c1N=Nc1cccc(OS(=O)(=O)c2ccccc2)c1- InChIKey
BDXBNMODQSESLA-UHFFFAOYSA-N- Molecular formula
- C20H16N4O5S
- Average molar mass
- 424.4 g/mol
- Monoisotopic mass
- 424.0841408
Names & identifiers
- Preferred name
- 1,2-Dihydro-6-hydroxy-1,4-dimethyl-2-oxo-5-((3-((phenylsulphonyl)oxy)phenyl)azo)nicotinonitrile
- IUPAC
- [3-[(5-cyano-6-hydroxy-1,4-dimethyl-2-oxo-3-pyridinyl)diazenyl]phenyl] benzenesulfonate
- English name
- 1,2-dihydro-6-hydroxy-1,4-dimethyl-2-oxo-5-[[3-[(phenylsulphonyl)oxy]phenyl]azo]nicotinonitrile
- Molecular formula
- C20H16N4O5S
- Molecular weight
- 424.43
Names & synonyms
1,2-dihydro-6-hydroxy-1,4-dimethyl-2-oxo-5-[[3-[(phenylsulphonyl)oxy]phenyl]azo]nicotinonitrileEINECS 261-693-5DTXSID10693221,2-Dihydro-6-hydroxy-1,4-dimethyl-2-oxo-5-((3-((phenylsulfonyl)oxy)phenyl)azo)-3-pyridinecarbonitrile1,2-Dihydro-6-hydroxy-1,4-dimethyl-2-oxo-5-((3-((phenylsulphonyl)oxy)phenyl)azo)nicotinonitrile3-Pyridinecarbonitrile, 1,2-dihydro-6-hydroxy-1,4-dimethyl-2-oxo-5-((3-((phenylsulfonyl)oxy)phenyl)azo)-3-Pyridinecarbonitrile, 1,2-dihydro-6-hydroxy-1,4-dimethyl-2-oxo-5-(2-(3-((phenylsulfonyl)oxy)phenyl)diazenyl)-3-Pyridinecarbonitrile, 1,2-dihydro-6-hydroxy-1,4-dimethyl-2-oxo-5-[[3-[(phenylsulfonyl)oxy]phenyl]azo]-3-Pyridinecarbonitrile, 1,2-dihydro-6-hydroxy-1,4-dimethyl-2-oxo-5-[2-[3-[(phenylsulfonyl)oxy]phenyl]diazenyl]-RefChem:411698DTXCID0042610261-693-5
Show more names
5-[3-(Phenylsulfonyloxy)phenylazo]-3-cyano-6-hydroxy-1,4-dimethyl-2-pyridone[3-[(2Z)-2-(5-cyano-1,4-dimethyl-2,6-dioxopyridin-3-ylidene)hydrazinyl]phenyl] benzenesulfonate
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 141 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 5
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 932
Physicochemical properties
- Boiling point
- 556.2 · 556.2±50.0 °C(Predicted)
- Density
- 1.38 · 1.38±0.1 g/cm3(Predicted)
- vapor pressure
- 0 Pa · 0Pa at 25℃
- pka
- 1.66 · 1.66±0.58(Predicted)
- Water Solubility
- 700 ng/L · 700ng/L at 20℃
- LogP
- 5.39 at · 5.39 at 20℃
- EPA Substance Registry System
- 3 · 3-Pyridinecarbonitrile, 1,2-dihydro-6-hydroxy-1,4-dimethyl-2-oxo-5-[[3-[(phenylsulfonyl)oxy]phenyl]azo]- (59312-61-7)
- Hazard statements
- 413 · H413
- TSCA
- TSCA listed
- REACH Registrations
- Active
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
This chemical does not meet GHS hazard criteria for 54.6% (53 of 97) of all reports.
H413 (45.4%): May cause long lasting harmful effects to aquatic life [Hazardous to the aquatic environment, long-term hazard]
P273, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 97 reports by companies from 4 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: 3-Pyridinecarbonitrile, 1,2-dihydro-6-hydroxy-1,4-dimethyl-2-oxo-5-[[3-[(phenylsulfonyl)oxy]phenyl]azo]-
REACH registered substance: 1,2-dihydro-6-hydroxy-1,4-dimethyl-2-oxo-5-[[3-[(phenylsulphonyl)oxy]phenyl]azo]nicotinonitrile (EC: 261-693-5)
3-Pyridinecarbonitrile, 1,2-dihydro-6-hydroxy-1,4-dimethyl-2-oxo-5-3-(phenylsulfonyl)oxyphenylazo-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Other Safety InformationIMAP assessments - 3-Pyridinecarbonitrile, 1,2-dihydro-6-hydroxy-1,4-dimethyl-2-oxo-5-[[3-[(phenylsulfonyl)oxy]phenyl]azo]-: Human health tier I assessment
Hazard Classes and CategoriesAquatic Chronic 4 (45.4%)
Safety data
- tsca
- TSCA listed
- Hazard statements
- H413
- REACH Registrations
- Active
Chemistry & industry
Uses & manufacturing
General Manufacturing Information3-Pyridinecarbonitrile, 1,2-dihydro-6-hydroxy-1,4-dimethyl-2-oxo-5-[2-[3-[(phenylsulfonyl)oxy]phenyl]diazenyl]-: ACTIVE
Suppliers3 total
普善实业（陕西）有限公司029-81310890 18165209495 · [email protected]
XIAMEN AMITY INDUSTRY AND TRADE CO., LTD.+8618950047208 · [email protected]
山东碳氢生物化工有限公司13060081947 13060081947 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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