Guidechem | China Chemical Manufacturers,suppliers,B2B Marketplace
Encyclop..
  • Products
  • Encyclopedia
  • Buy offers
  • Suppliers
Home> Encyclopedia >
1-Benzyl-5-nitro-1H-pyrazole structure
1-Benzyl-5-nitro-1H-pyrazole structure

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
  • 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...
  • 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