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Home> Encyclopedia >   /  Textile Auxiliary Agents  /  Sulphate  /  Pharmaceutical Intermediates  /  Other Inorganic Salts  /  Inorganic Acids
2-Cyclopenten-1-one, 5-chloro-5-methyl-, (5S)- structure
2-Cyclopenten-1-one, 5-chloro-5-methyl-, (5S)- structure

2-Cyclopenten-1-one, 5-chloro-5-methyl-, (5S)-

Iupac Name:disodium;sulfite
CAS No.:7757-83-7
Molecular Weight:126.037
1. Names and Identifiers
1.1 Name
2-Cyclopenten-1-one, 5-chloro-5-methyl-, (5S)-
1.2 CAS No.
7757-83-7
1.3 CID
24437
1.4 Molecular Formula
C14H10N2O4 (isomer)
1.5 Inchi
InChI=1S/2Na.H2O3S/c;;1-4(2)3/h;;(H2,1,2,3)/q2*+1;/p-2
1.6 InChkey
GEHJYWRUCIMESM-UHFFFAOYSA-L
1.7 Canonical Smiles
[O-]S(=O)[O-].[Na+].[Na+]
1.8 Isomers Smiles
[O-]S(=O)[O-].[Na+].[Na+]
2. Properties
3.1 Density
0.6929
3.1 Melting point
500 oC
3.1 Boiling point
114.85°C
3.1 Refractive index
1,484
3.1 Vapour pressure
Negligible (NTP, 1992)
3.1 Precise Quality
125.93600
3.1 PSA
82.40000
3.1 logP
-0.13840
3. Safety and Handling
4.1 Symbol
;
4.1 Risk Statements
R22;R36/37/38
4.1 Safety Statements
S24/25
4.1 Packing Group
O52
4.1 RIDADR
82011?
4.1 WGK Germany
1
4.1 RTECS
WE2150000
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:126.037g/mol
  • Molecular Formula:C14H10N2O4
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:125.93635360
  • Monoisotopic Mass:125.93635360
  • Complexity:18.8
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:82.4
  • Heavy Atom Count:6
  • 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:3
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