1-(2,5-Dichloro-4-sulfophenyl)-3-methyl-5-pyrazolone
Basic information
- CAS
108469-42-7- Standard SMILES
CC1=NN(c2cc(Cl)c(S(=O)(=O)O)cc2Cl)C(=O)C1- InChIKey
KCEIVWKDBLAQKL-UHFFFAOYSA-N- Molecular formula
- C10H8Cl2N2O4S
- Average molar mass
- 323.15 g/mol
- Monoisotopic mass
- 321.9581833
Names & identifiers
- Preferred name
- 1-(2,5-Dichloro-4-sulfophenyl)-3-methyl-5-pyrazolone
- IUPAC
- 2,5-dichloro-4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzenesulfonic acid
- English name
- 1-(2 5-DICHLORO-4-SULFOPHENYL)-3-METHYL&
- Molecular formula
- C10H8Cl2N2O4S
- Molecular weight
- 323.15
Names & synonyms
84-57-11-(2,5-Dichloro-4-sulfophenyl)-3-methyl-5-pyrazoloneDichlorsulfofenyl-methylpyrazolon2,5-dichloro-4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzenesulfonic acidDichlorsulfofenyl-methylpyrazolon [Czech]EINECS 201-541-73JM6K2RKX8NSC 506662,5-Dichloro-4-(3-methyl-5-oxo-2-pyrazolin-1-yl)benzenesulfonic acidBenzenesulfonic acid, 2,5-dichloro-4-(4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl)-2,5-Dichloro-4-(3-methyl-5-oxo-2-pyrazolin-1-yl)benzenesulphonic acid3-Methyl-1,2,5-dichloro-4-sulfophenylpyrazole-5-one
Show more names
1-(2 5-DICHLORO-4-SULFOPHENYL)-3-METHYL&1-(2,5-DICHORO-4-SULFOPHENYL)-3-METHYL-5-PYRAZOLONE2,5 DICHLORO-4-SULFO-PHENYL METHYL PYRAZOLONE (2,5 DCSPMP)Benzenesulfonic acid, 2,5-dichloro-4-(5-hydroxy-3-methyl-1H-pyrazol-1-yl)-
3-Methyl-1-2,5-dichloro-4-sulphophenylpyrazole-5-oneNSC-50666DTXSID8058906Kyselina 2,5-dichlor-4-(3'-methyl-5'-pyrazolon-1'-yl)benzensulfonovaKyselina 2,5-dichlor-4-(3'-methyl-5'-pyrazolon-1'-yl)benzensulfonova [Czech]Benzenesulfonic acid, 2,5-dichloro-4-(3-methyl-5-oxo-2-pyrazolin-1-yl)-3-METHYL-1,2,5-DICHLORO-4-SULPHOPHENYLPYRAZOLE-5-ONE2,5-DICHLORO-4-(3-METHYL-5-OXO-4H-PYRAZOL-1-YL)BENZENESULPHONIC ACID
Database identifiers
- CAS
108469-42-7、84-57-1- PubChem CID
- 66536
- DTXSID
DTXSID8058906- ChEMBL
CHEMBL1705260- UNII
- 3JM6K2RKX8
- EC Number
- 201-541-7、621-466-7
- Nikkaji
- J54.505H
Properties
Computed structural properties
- XLogP
- 1.3
- Topological polar surface area
- 95.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 516
Physicochemical properties
- Melting point
- 346 °C · 346 °C (dec.)(lit.)
- Density
- 1.749 · 1.749±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- -2.597 · -2.597±0.50(predicted)
- InChI
- 1S/C10H8Cl2N2O4S/c1-5-2-10(15)14(13-5)8-3-7(12)9(4-6(8)11)19(16,17)18/h3-4H,2H2,1H3,(H,16,17,18)
- InChIKey
- KCEIVWKDBLAQKL-UHFFFAOYSA-N
- SMILES
- CC1=NN(C(=O)C1)c2cc(Cl)c(cc2Cl)S(O)(=O)=O
- UNSPSC Code
- 12352100 · 12352100
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
- target organs
- Respiratory system
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
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
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Warning
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Hazard information
Hazard Classes and Categories
Eye Irrit. 2 (100%)
Skin Irrit. 2 (100%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P264-P271-P280-P302+P352-P305+P351+P338
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzenesulfonic acid, 2,5-dichloro-4-(4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl)-: ACTIVE
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Related reactions
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Compound notes
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