Basic information
- CAS
301236-04-4- Standard SMILES
Cc1nn(C(=O)/C=C/c2ccccc2)c(C)c1Sc1ccc([N+](=O)[O-])cc1- InChIKey
MUEGXXVMBRNLIT-MDWZMJQESA-N- Molecular formula
- C20H17N3O3S
- Average molar mass
- 379.4 g/mol
- Monoisotopic mass
- 379.09906259
Names & identifiers
- Preferred name
- 1-Cinnamoyl-3,5-dimethyl-1H-pyrazol-4-YL 4-nitrophenyl sulfide
- IUPAC
- (E)-1-[3,5-dimethyl-4-(4-nitrophenyl)sulfanylpyrazol-1-yl]-3-phenylprop-2-en-1-one
- English name
- 1-Cinnamoyl-3,5-dimethyl-1H-pyrazol-4-YL 4-nitrophenyl sulfide
- Molecular formula
- C20H17N3O3S
- Molecular weight
- 379.43
Names & synonyms
301236-04-4(2E)-1-{3,5-dimethyl-4-[(4-nitrophenyl)sulfanyl]-1H-pyrazol-1-yl}-3-phenylprop-2-en-1-oneF0755-01241-CINNAMOYL-3,5-DIMETHYL-1H-PYRAZOL-4-YL 4-NITROPHENYL SULFIDESMSSF-0060479AKOS001033210(E)-1-[3,5-dimethyl-4-(4-nitrophenyl)sulfanylpyrazol-1-yl]-3-phenylprop-2-en-1-one1-(3,5-Dimethyl-4-((4-nitrophenyl)thio)-1H-pyrazol-1-yl)-3-phenylprop-2-en-1-oneZ56761418(E)-1-(3,5-dimethyl-4-((4-nitrophenyl)thio)-1H-pyrazol-1-yl)-3-phenylprop-2-en-1-one(E)-1-[3,5-dimethyl-4-(p-nitrophenylthio)-1-pyrazolyl]-3-phenyl-2-propen-1-one2-Propen-1-one, 1-[3,5-dimethyl-4-[(4-nitrophenyl)thio]-1H-pyrazol-1-yl]-3-phenyl-
Database identifiers
- CAS
301236-04-4- PubChem CID
- 6015372
- EC Number
- 169-091-3
Properties
Computed structural properties
- XLogP
- 4.9
- Topological polar surface area
- 106 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 551
Physicochemical properties
- Boiling point
- 569.6 · 569.6±60.0 °C(Predicted)
- Density
- 1.26 · 1.26±0.1 g/cm3(Predicted)
- pka
- -1.63 · -1.63±0.12(Predicted)
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]
P264, P270, P301+P317, P330, 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%)
Chemistry & industry
Suppliers1 total
西格玛奥德里奇（上海）贸易有限公司21-20338288 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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