Basic information
- CAS
118-47-8- Standard SMILES
O=C(O)c1cc(=O)n(-c2ccc(S(=O)(=O)O)cc2)[nH]1- InChIKey
UCJKAZZVJXOLRP-UHFFFAOYSA-N- Molecular formula
- C10H8N2O6S
- Average molar mass
- 284.25 g/mol
- Monoisotopic mass
- 284.01030715
Names & identifiers
- Preferred name
- 5-Oxo-1-(4-sulfophenyl)-2,5-dihydro-1H-pyrazole-3-carboxylic acid
- IUPAC
- 3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carboxylic acid
- English name
- 1-(4'-Sulfophenyl)-3-carboxy-5-pyrazolone
- Molecular formula
- C10H8N2O6S
- Molecular weight
- 284.25
Names & synonyms
5-Oxo-1-(4-sulfophenyl)-2,5-dihydro-1H-pyrazole-3-carboxylic acid5-hydroxy-1-(4-sulfophenyl)-1H-pyrazole-3-carboxylic acid51307-71-25-hydroxy-1-(4-sulfophenyl)pyrazole-3-carboxylic acid3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carboxylic acid1H-Pyrazole-3-carboxylicacid, 5-hydroxy-1-(4-sulfophenyl)-SCHEMBL67421SCHEMBL1413160SCHEMBL7068877SCHEMBL81078345-Hydroxy-1-(4-sulphophenyl)-1H-pyrazole-3-carboxylic acidBDBM50348094
Show more names
pyt1-(4-SULFOPHENYL)-3-CARBOXY-5-PYRAZOLONEMPS1SPCP1-(4-Sulfophenyl)-5-pyrazolone-3-carboxylic acidESKEpha1MPS1L1FLJ38280MFCD000207
MFCD19303907AKOS015896122AKOS022507547GS-3439DB-041405NS00027002
Properties
Computed structural properties
- XLogP
- 0
- Topological polar surface area
- 132 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 3
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 527
Physicochemical properties
- Boiling point
- 536.5 ℃[at · 536.5℃[at 101 325 Pa]
- Density
- 1.75 · 1.75±0.1 g/cm3(Predicted)
- storage temp.
- -20 °C · -20°C
- pka
- -2.65 · -2.65±0.20(Predicted)
- form
- buffered aqueous glycerol solution
- Water Solubility
- 272.6 mg/L · 272.6mg/L
- Specific Activity
- 16 · 16-22nmol/min·mg
- InChIKey
- TYCNXOAPQGVAQU-UHFFFAOYSA-N
- LogP
- -1.83 · -1.83
- CAS DataBase Reference
- 118 · 118-47-8(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 2 A9HS5E9L7 · 2A9HS5E9L7
- EPA Substance Registry System
- 1 H-Pyrazole-3-carboxylic · 1H-Pyrazole-3-carboxylic acid, 4,5-dihydro-5-oxo-1-(4-sulfophenyl)- (118-47-8)
- UNSPSC Code
- 12352200 · 12352200
- NACRES
- 32 · NA.32
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- tsca
- TSCA listed
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H319
- REACH Registrations
- Active
- Precautionary statements
- P305+P351+P338
Chemistry & industry
Applications
Uses1-(4'-Sulfophenyl)-3-carboxy-5-pyrazolone is mainly used as an intermediate component in dyestuffs, pigments and pharmaceuticals for laboratory research and development and chemical production processes.
Upstream & downstream products
Downstream products
Suppliers
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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