1-Benzyl-5-nitro-1H-pyrazole
- Iupac Name：sodium;acetate;trihydrate
- CAS No.: 6131-90-4
- Molecular Weight：136.079
- Modify Date.: 2022-03-25 22:17
1. Names and Identifiers
- 1.1 Name
- 1-Benzyl-5-nitro-1H-pyrazole
- 1.2 CAS No.
- 6131-90-4
- 1.3 CID
- 23665404
- 1.4 Molecular Formula
- C21H20O7 (isomer)
- 1.5 Inchi
- InChI=1S/C2H4O2.Na.3H2O/c1-2(3)4;;;;/h1H3,(H,3,4);;3*1H2/q;+1;;;/p-1
- 1.6 InChkey
- AYRVGWHSXIMRAB-UHFFFAOYSA-M
- 1.7 Canonical Smiles
- CC(=O)[O-].O.O.O.[Na+]
- 1.8 Isomers Smiles
- CC(=O)[O-].O.O.O.[Na+]
2. Properties
- 3.1 Density
- 1.0±0.1 g/cm3 (Predicted)
- 3.1 Melting point
- 58℃
- 3.1 Flash Point
- 414.6±32.9 °C (Predicted)
- 3.1 Precise Quality
- 136.03500
- 3.1 PSA
- 67.82000
- 3.1 logP
- -1.43670
3. Safety and Handling
- 4.1 Risk Statements
- R36/37/38
- 4.1 Safety Statements
- S24/25
- 4.1 RIDADR
- NONH for all modes of transport
- 4.1 WGK Germany
- 1
- 4.1 RTECS
- AJ4580000
4. MSDS
2.Hazard identification
2.1 Classification of the substance or mixture
Not classified.
2.2 GHS label elements, including precautionary statements
| Pictogram(s) | No symbol. |
| Signal word | No signal word. |
| Hazard statement(s) | none |
| Precautionary statement(s) | |
| Prevention | none |
| Response | none |
| Storage | none |
| Disposal | none |
2.3 Other hazards which do not result in classification
none
5. Computational chemical data
- Molecular Weight: 136.079g/mol
- Molecular Formula: C21H20O7
- Compound Is Canonicalized: True
- XLogP3-AA: null
- Exact Mass: 136.03476767
- Monoisotopic Mass: 136.03476767
- Complexity: 34.6
- Rotatable Bond Count: 0
- Hydrogen Bond Donor Count: 3
- Hydrogen Bond Acceptor Count: 5
- Topological Polar Surface Area: 43.1
- Heavy Atom Count: 8
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count: 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Isotope Atom Count: 0
- Covalently-Bonded Unit Count: 5
- CACTVS Substructure Key Fingerprint: AAADccBAOCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAAAACAgAACCAAAAAAIAACQCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
6. Question & Answer
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I recently looked up the solubility of sodium acetate trihydrate in water at 20°C and found surprisingly diverse values such as: 613g/l ( GESTIS-Stoffdatenbank ) 762g/l ( TU Freiberg ) 1250g/l ( applichem, a vendor ) 612g/l ( German Wikipedia ) 1233g/l ( English Wikipedia ) I also found 408g/l som...
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According to Wikipedia: Solubility of anhydrous sodium acetate in water at 0 ∘ " style="position: relative;" tabindex="0" id="MathJax-Element-2-Frame" class="MathJax" ° ° C is 119 g/100 mL (AKA 1.495 mol/100mL) Solubility of trihydrate sodium acetate in water at 0 ∘ " style=...
8. Realated Product Infomation
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