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3(2H)-Isoxazolone, 5-methyl-2-(2-propynyl)- structure
3(2H)-Isoxazolone, 5-methyl-2-(2-propynyl)- structure

3(2H)-Isoxazolone, 5-methyl-2-(2-propynyl)-

Iupac Name:sodium;hypochlorite
CAS No.:7681-52-9
Molecular Weight:74.439
1. Names and Identifiers
1.1 Name
3(2H)-Isoxazolone, 5-methyl-2-(2-propynyl)-
1.2 CAS No.
7681-52-9
1.3 CID
23665760
1.4 Molecular Formula
C11H9N5O2 (isomer)
1.5 Inchi
InChI=1S/ClO.Na/c1-2;/q-1;+1
1.6 InChkey
SUKJFIGYRHOWBL-UHFFFAOYSA-N
1.7 Canonical Smiles
[O-]Cl.[Na+]
1.8 Isomers Smiles
[O-]Cl.[Na+]
2. 3D Conformer
3. Properties
3.1 Melting Point
-16 °C
3.2 Vapour
Vapor pressure, kPa at 20 °C: 2 - 2.5
3.3 Refractive Index
1.3870
4. Safety and Handling
4.1 Risk Statements
31-34-36/38-36/37/38
4.2 Safety Statements
26-36/37/39-45-50A-28A-36
4.3 HazardClass
8
4.3 Hazard Note
H315; H318; H400
4.4 PackingGroup
III
4.5 Transport
UN 1791
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin corrosion, Category 1B

Hazardous to the aquatic environment, short-term (Acute) - Category Acute 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H314 Causes severe skin burns and eye damage

H400 Very toxic to aquatic life

Precautionary statement(s)
Prevention

P260 Do not breathe dust/fume/gas/mist/vapours/spray.

P264 Wash ... thoroughly after handling.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

P273 Avoid release to the environment.

Response

P301+P330+P331 IF SWALLOWED: Rinse mouth. Do NOT induce vomiting.

P303+P361+P353 IF ON SKIN (or hair): Take off immediately all contaminated clothing. Rinse skin with water [or shower].

P363 Wash contaminated clothing before reuse.

P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing.

P310 Immediately call a POISON CENTER/doctor/\u2026

P321 Specific treatment (see ... on this label).

P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.

P391 Collect spillage.

Storage

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

6. Computational chemical data
  • Molecular Weight:74.439g/mol
  • Molecular Formula:C11H9N5O2
  • Compound Is Canonicalized:True
  • Exact Mass:73.954
  • Monoisotopic Mass:73.954
  • Complexity:4.8
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:1
  • Topological Polar Surface Area:23.1A^2
  • Heavy Atom Count:3
  • 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:2
  • CACTVS Substructure Key Fingerprint: AAADcQAAICAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
8. Question & Answer
  • Is the mixture of 97% isopropyl alcohol and 0.5% of sodium hypochlorite safe? Do they react together and form any compounds ? Does this mixture present more danger to humans and animals than its ingredients separately ?
  • first of all I'm not not sure to be in the right stack exchange site, but I'm a material engineering student and this year I have a project: choose a material for a container filled with Sodium hypochlorite, my university has given us CES Edupack, that contains a lot of infomartion about mechanical...
  • N a C l O X ( s ) + H X 2 O ↽ − − ⇀ N a O H X ( a q ) + H C l O X ( a q ) " style="position: relative;" tabindex="0" id="MathJax-Element-2-Frame" class="MathJax" N a C l O X ( s ) + H X 2 O ? ? ? ? N a O H X ( a q ) + H C l O X ( a q ) N a C l O X ( s ) +...
  • Is there a fairly simple way to precipitate Sodium Hypochlorite from tap water before I distill it? Or, second best, a way to neutralize it?
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