3,5-Dimethyl-4-[(2-nitrophenyl)thio]-1H-pyrazole
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Basic information
- CAS
92289-98-0- Standard SMILES
Cc1n[nH]c(C)c1Sc1ccccc1[N+](=O)[O-]- InChIKey
BHFNSUJWUNYOFK-UHFFFAOYSA-N- Molecular formula
- C11H11N3O2S
- Average molar mass
- 249.29 g/mol
- Monoisotopic mass
- 249.05719778
Names & identifiers
- Preferred name
- 3,5-Dimethyl-4-[(2-nitrophenyl)thio]-1H-pyrazole
- IUPAC
- 3,5-dimethyl-4-(2-nitrophenyl)sulfanyl-1H-pyrazole
- English name
- 3,5-DIMETHYL-4-[(2-NITROPHENYL)THIO]-1H-PYRAZOLE
- Molecular formula
- C11H11N3O2S
- Molecular weight
- 249.29
Names & synonyms
3,5-Dimethyl-4-[(2-nitrophenyl)thio]-1H-pyrazole92289-98-03,5-dimethyl-4-[(2-nitrophenyl)sulfanyl]-1H-pyrazole3,5-dimethyl-4-(2-nitrophenyl)sulfanyl-1H-pyrazoleF0755-0139Cambridge id 5670190MLS000678977CHEMBL1313299DTXSID001322988HMS2725L12SMSSF-0060523AKOS001631746
Show more names
IFLAB-BB F0755-01391H-Pyrazole, 3,5-dimethyl-4-[(2-nitrophenyl)thio]-
SMR0003233773,5-dimethyl-4-(o-nitrophenylthio)pyrazoleEN300-236087AB00092757-01F494535SR-01000443925SR-01000443925-1
Database identifiers
- CAS
92289-98-0- PubChem CID
- 867786
- DTXSID
DTXSID001322988- ChEMBL
CHEMBL1313299- EC Number
- 169-123-6
Properties
Computed structural propertiesFilling in
- XLogP
- 2.9
- Topological polar surface area
- 99.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 284
Experimental & physicochemical properties
Solubility24.1 [ug/mL] (The mean of the results at pH 7.4)
Physicochemical properties
- Boiling point
- 374.8 · 374.8±42.0 °C(Predicted)
- Density
- 1.37 · 1.37±0.1 g/cm3(Predicted)
- storage temp.
- 0 · Store at 0-8 °C
- pka
- 13.71 · 13.71±0.50(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 264 · P264-P280-P302+P352-P321-P332+P313-P362-P305+P351+P338-P337+P313-P261-P271-P304+P340-P312-P403+P233-P405-P501
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
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P264-P280-P302+P352-P321-P332+P313-P362-P305+P351+P338-P337+P313-P261-P271-P304+P340-P312-P403+P233-P405-P501
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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