Products
  • Products
  • Buy offers
  • Encyclopedia
  • Msds lib
  • Synthesis
  • Reach Info
  • Suppliers
Home> Encyclopedia > Hot Product Listed E   > ethyl 5-thioxo-L-prolinate
80442-95-1 structure

ethyl 5-thioxo-L-prolinate

CAS No.:80442-95-1
EINECS(EC#): 279-472-7
Molecular Weight:275.23526
Molecular Formula:C9H9NO7S (isomer)
Names and Identifiers
Synonyms

(2S)-5-Thioxopyrrolidine-2α-carboxylic acid ethyl ester 5-Thioxo-L-proline ethyl ester 5-Thioxoproline ethyl ester 5-Thioxopyrrolidine-2α-carboxylic acid ethyl ester Einecs 279-472-7 L-Proline, 5-thioxo-, ethyl ester (9CI)

Inchi
InChI=1/C7H11NO2S/c1-2-10-7(9)5-3-4-6(11)8-5/h5H,2-4H2,1H3,(H,8,11)/t5-/m0/s1
Canonical Smiles
COC(=O)C1=C(C=CC(=C1)[N+](=O)[O-])OS(=O)(=O)C
Properties
Density
1.21
Boiling Point
242.5°C at 760 mmHg
Refractive Index
1.542
Flash Point
100.5°C
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

Computational chemical data
  • Molecular Weight:275.23526g/mol
  • Molecular Formula:C9H9NO7S
  • Exact Mass:275.009972
  • Monoisotopic Mass:275.009972
  • Complexity:421
  • Rotatable Bond Count:4
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:7
  • Topological Polar Surface Area:124
  • Heavy Atom Count:18
  • 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:1
 
<