3-(3-Methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl)benzenesulfonic acid
Basic information
- CAS
119-17-5- Standard SMILES
CC1=NN(c2cccc(S(=O)(=O)O)c2)C(=O)C1- InChIKey
VEMGKBUHUTYHHA-UHFFFAOYSA-N- Molecular formula
- C10H10N2O4S
- Average molar mass
- 254.26 g/mol
- Monoisotopic mass
- 254.03612798
Names & identifiers
- Preferred name
- 3-(3-Methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl)benzenesulfonic acid
- IUPAC
- 3-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzenesulfonic acid
- English name
- 1-(3-Sulfophenyl)-3-methyl-5-pyrazolone
- Molecular formula
- C10H10N2O4S
- Molecular weight
- 254.26
Names & synonyms
119-17-53-(3-methyl-5-oxo-4,5-dihydro-1h-pyrazol-1-yl)benzenesulfonic acidBenzenesulfonic acid, 3-(4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl)-DTXSID0044785NSC-153546761OLY7MKDTXCID8024785NSC-50668m-(4,5-Dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl)benzenesulphonic acidRefChem:492137(3-METHYL-5-OXO-2-PYRAZOLIN-1-YL)BENZENESULFONIC ACID, M-1-(3'-Sulfophenyl)-3-methyl-5-pyrazolone
Show more names
1,3-SPMP3-PYRAZOLIC ACIDPyrazolic acid 3m-SMP (1 : 3 PMP)Phenylmethylpyrazole-3-acidMethylphenylpyrazolone-3-sulfonic acid1-(M-SULFOPHENYL)-3-METHYL-5-PYRAZOLONE3-METHYL-1-(3'-SULFOPHENYL)-5-PYRAZOLONE
BENZENESULFONIC ACID, 3-(5-HYDROXY-3-METHYL-1H-PYRAZOL-1-YL)-3-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzenesulfonic acid1-(3-Sulfophenyl)-3-methyl-5-pyrazoloneNSC15354MFCD000438113-(3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl)benzene-1-sulfonic acidNSC50668Benzenesulfonic acid, m-(3-methyl-5-oxo-2-pyrazolin-1-yl)-
Database identifiers
- CAS
119-17-5- PubChem CID
- 67060
- DTXSID
DTXSID0044785- ChEMBL
CHEMBL3188309- EC Number
- 204-303-0
- Nikkaji
- J183.789C
Properties
Computed structural properties
- XLogP
- 0
- Topological polar surface area
- 95.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 451
Experimental & physicochemical properties
Collision Cross Section156.5 Ų [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID0044785]
Physicochemical properties
- Melting point
- 335 °C · 335 °C (lit.)
- Density
- 1.53 · 1.53±0.1 g/cm3(Predicted)
- vapor pressure
- 0.001 Pa · 0.001Pa at 20℃
- storage temp.
- 2 · 2-8°C
- form
- Powder
- pka
- -0.73 · -0.73±0.30(Predicted)
- InChI
- 1S/C10H10N2O4S/c1-7-5-10(13)12(11-7)8-3-2-4-9(6-8)17(14,15)16/h2-4,6H,5H2,1H3,(H,14,15,16)
- InChIKey
- VEMGKBUHUTYHHA-UHFFFAOYSA-N
- SMILES
- CC1=NN(C(=O)C1)c2cccc(c2)S(O)(=O)=O
- LogP
- -2.05 at · -2.05 at 23℃
- CAS DataBase Reference
- 119 · 119-17-5(CAS DataBase Reference)
- FDA UNII
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 74.5% (117 of 157) of all reports.
Warning
H317 (25.5%): May cause an allergic skin reaction [Warning Sensitization, Skin]
P261, P272, P280, P302+P352, P321, P333+P317, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 157 reports by companies from 2 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory InformationREACH registered substance: m-(4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl)benzenesulphonic acid (EC: 204-303-0)
Hazard Classes and CategoriesSkin Sens. 1 (25.5%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Faceshields, Gloves
- wgk
- 1
- tsca
- TSCA listed
- risk_code
- 43
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 36/37
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H317
- REACH Registrations
- Active
- Hazard Classifications
- Skin Sens. 1
- Precautionary statements
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzenesulfonic acid, 3-(4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl)-: ACTIVE
Applications
Uses1-(3-Sulfophenyl)-3-methyl-5-pyrazolone [1-(3′-sulfophenyl)-3-methyl-5-pyrazolone] may be used to synthesize α-Pigment Yellow 191.
Upstream & downstream products
Downstream products
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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