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Home> Encyclopedia >   /  Pharmaceutical Intermediates  /  Organic Intermediate  /  Pharmaceuticals and Biochemicals  /  Water Treatment Chemicals  /  Inorganic Chemicals
2,6-Diethoxycyclohexa-2,5-diene-1,4-dione structure
2,6-Diethoxycyclohexa-2,5-diene-1,4-dione structure

2,6-Diethoxycyclohexa-2,5-diene-1,4-dione

Iupac Name:2-methylsulfonylethanamine;hydrochloride
CAS No.:104458-24-4
Molecular Weight:159.628
1. Names and Identifiers
1.1 Name
2,6-Diethoxycyclohexa-2,5-diene-1,4-dione
1.2 Synonyms

2,5-Cyclohexadiene-1,4-dione, 2,6-diethoxy- 2,6-Diethoxycyclohexa-2,5-diene-1,4-dione 2,6-diethoxy-p-benzoquinone 25762-79-2 CTK0I6529 DTXSID00548235

1.3 CAS No.
104458-24-4
1.4 CID
17749886
1.5 Molecular Formula
C13H11N3O2 (isomer)
1.6 Inchi
InChI=1S/C3H9NO2S.ClH/c1-7(5,6)3-2-4;/h2-4H2,1H3;1H
1.7 InChkey
AMYYUKGKCJKCBI-UHFFFAOYSA-N
1.8 Canonical Smiles
CS(=O)(=O)CCN.Cl
1.9 Isomers Smiles
CS(=O)(=O)CCN.Cl
2. 3D Conformer
3. Properties
3.1 Melting Point
168.0 to 172.0 °C
3.2 Vapour
0.000163mmHg at 25°C
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Eye irritation, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H319 Causes serious eye irritation

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

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

Response

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

P337+P313 If eye irritation persists: Get medical advice/attention.

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight:159.628g/mol
  • Molecular Formula:C13H11N3O2
  • Compound Is Canonicalized:True
  • Exact Mass:159.012
  • Monoisotopic Mass:159.012
  • Complexity:120
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:68.5A^2
  • 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:2
  • CACTVS Substructure Key Fingerprint: AAADccBCMABEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHAQQAAAAAADFQASCAABAAAoA AAAAAHBAAAAAABAAAIAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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