Basic information
- CAS
10149-98-1- Standard SMILES
O=C(O)C1=NN(c2ccc(S(=O)(=O)O)cc2)C(=O)C1N=Nc1ccc(S(=O)(=O)CCOS(=O)(=O)O)cc1- InChIKey
ZDISUHHECSVSMD-UHFFFAOYSA-N- Molecular formula
- C18H16N4O12S3
- Average molar mass
- 576.5 g/mol
- Monoisotopic mass
- 575.99268548
Names & identifiers
- Preferred name
- 4,5-Dihydro-5-oxo-4-[2-[4-[[2-(sulfooxy)ethyl]sulfonyl]phenyl]diazenyl]-1-(4-sulfophenyl)-1H-pyrazole-3-carboxylic acid
- IUPAC
- 5-oxo-4-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-1-(4-sulfophenyl)-4H-pyrazole-3-carboxylic acid
- English name
- 4,5-dihydro-5-oxo-4-[[4-[[2-(sulphooxy)ethyl]sulphonyl]phenyl]azo]-1-(4-sulphophenyl)-1H-pyrazole-3-carboxylic acid
- Molecular formula
- C18H16N4O12S3
- Molecular weight
- 576.53
Names & synonyms
10149-98-14,5-Dihydro-5-oxo-4-[2-[4-[[2-(sulfooxy)ethyl]sulfonyl]phenyl]diazenyl]-1-(4-sulfophenyl)-1H-pyrazole-3-carboxylic acid4,5-Dihydro-5-oxo-4-(2-(4-((2-(sulfooxy)ethyl)sulfonyl)phenyl)diazenyl)-1-(4-sulfophenyl)-1H-pyrazole-3-carboxylic acidRefChem:2854304,5-Dihydro-5-oxo-4-((4-((2-(sulphooxy)ethyl)sulphonyl)phenyl)azo)-1-(4-sulphophenyl)-1H-pyrazole-3-carboxylic acid4,5-dihydro-5-oxo-4-[[4-[[2-(sulphooxy)ethyl]sulphonyl]phenyl]azo]-1-(4-sulphophenyl)-1H-pyrazole-3-carboxylic acidEINECS 233-418-9ZDISUHHECSVSMD-UHFFFAOYSA-N5-oxo-4-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-1-(4-sulfophenyl)-4H-pyrazole-3-carboxylic acidDTXSID5010240821H-Pyrazole-3-carboxylicacid,4,5-dihydro-5-oxo-4-[2-[4-[[2-(sulfooxy)ethyl]sulfonyl]phenyl]diazenyl]-1-(4-sulfophenyl)-4,5-dihydro-5-oxo-4-[[4-[[2-(sulphooxy)ethyl]sulphonyl]phenyl]azo]-1-(4-sulphophenyl)-1H-pyrazole-3-
Show more names
4,5-Dihydro-4-[4-[2-(sulfooxy)ethylsulfonyl]phenylazo]-5-oxo-1-(4-sulfophenyl)-1H-pyrazole-3-carboxylic acid
Properties
Computed structural properties
- XLogP
- -0.1
- Topological polar surface area
- 272 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 15
- Rotatable bonds
- 10
- Heavy atoms
- 37
- Formal charge
- 0
- Complexity
- 1,250
Physicochemical properties
- Boiling point
- 898.95 ℃[at · 898.95℃[at 101 325 Pa]
- Density
- 1.83 · 1.83[at 20℃]
- vapor pressure
- 0 Pa · 0Pa at 25℃
- pka
- -3.9 · -3.90±0.18(Predicted)
- Water Solubility
- 349 mg/L · 349mg/L at 25℃
- LogP
- 1.83 at · 1.83 at 25℃
- Hazard statements
- 412 · H412
- Precautionary statements
- 273 · P273-P501
- REACH Registrations
- Inactive
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
H412 (100%): Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
P273, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 2 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: 1H-Pyrazole-3-carboxylic acid, 4,5-dihydro-5-oxo-4-[[4-[[2-(sulfooxy)ethyl]sulfonyl]phenyl]azo]-1-(4-sulfophenyl)-
REACH registered substance: 4,5-dihydro-5-oxo-4-[[4-[[2-(sulphooxy)ethyl]sulphonyl]phenyl]azo]-1-(4-sulphophenyl)-1H-pyrazole-3-carboxylic acid (EC: 233-418-9)
Other Safety InformationIMAP assessments - 1H-Pyrazole-3-carboxylic acid, 4,5-dihydro-5-oxo-4-[[4-[[2-(sulfooxy)ethyl]sulfonyl]phenyl]azo]-1-(4-sulfophenyl)-: Human health tier I assessment
Hazard Classes and CategoriesAquatic Chronic 3 (100%)
Safety data
- Hazard statements
- H412
- REACH Registrations
- Inactive
- Precautionary statements
- P273-P501
Chemistry & industry
Suppliers2 total
陕西缔都新材料有限公司029-63373950 17392216152 · [email protected]
XIAMEN AMITY INDUSTRY AND TRADE CO., LTD.+8618950047208 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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