Products
  • Products
  • Buy offers
  • Encyclopedia
  • Msds lib
  • Synthesis
  • Reach Info
  • Suppliers
Home> Hot Product Listed P   > Propanedioic acid, [2-(dimethylamino)-2-thioxoethyl]-, dimethyl ester (9CI)
15761-96-3 structure

Propanedioic acid, [2-(dimethylamino)-2-thioxoethyl]-, dimethyl ester (9CI)

Iupac Name:2-benzyl-5,5-dimethyl-1,3,2$l^{5}-dioxaphosphinane 2-oxide
CAS No.:15761-96-3
Molecular Weight:240.239
Molecular Formula:C12H14O3 (isomer)
Names and Identifiers
Synonyms

1,3-dimethyl 2-[(dimethylcarbamothioyl)methyl]propanedioate AK467505 AKOS027420050 dimethyl 2-(2-(dimethylamino)-2-thioxoethyl)malonate OR382227 propanedioic acid [2-(dimethylamino)-2-thioxoethyl]-,dimethyl ester propanedioic acid, [2-(dimethylamino)-2-thioxoethyl]-, dimethyl ester (9ci) propanedioicacid,[2- -2-thioxoethyl]-,dimethylester

Inchi
InChI=1S/C12H17O3P/c1-12(2)9-14-16(13,15-10-12)8-11-6-4-3-5-7-11/h3-7H,8-10H2,1-2H3
InChkey
QULASSAQFUJMIP-UHFFFAOYSA-N
Canonical Smiles
CC1(COP(=O)(OC1)CC2=CC=CC=C2)C
Properties
Boiling Point
°Cat760mmHg
Vapour
0.000202mmHg at 25°C
Refractive Index
1.512
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:240.239g/mol
  • Molecular Formula:C12H14O3
  • Compound Is Canonicalized:True
  • Exact Mass:240.092
  • Monoisotopic Mass:240.092
  • Complexity:268
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:35.5A^2
  • Heavy Atom Count:16
  • 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
  • CACTVS Substructure Key Fingerprint: AAADceBwMAIAAAAAAAAAAAAAAAAAAAAAAAA0QAAAAAAAAAABAAAAGggAACAADgComAIyAIAAARCA QiBCAIACAAAgAAAIiAAAAIgIICKAERCAIAAhgAAIiAcAgAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
Recommended Suppliers
 
<