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Home> Hot Product Listed S   > STOCK1S-71356
50906-56-4 structure

STOCK1S-71356

CAS No.:50906-56-4
Molecular Weight:248.322
Molecular Formula:C21H18N4O4S2 (isomer)
Names and Identifiers
Synonyms

(2e)-3-[(3,4-dichlorophenyl)amino]-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile (e)-3-(3,4-dichloroanilino)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile AC1LUEH4 AKOS005460514 MOLPORT-000-715-502 STK527214 ZINC1791228

Inchi
InChI=1S/C15H20O3/c1-8-4-5-11-9(2)12(16)17-15(11)10(8)6-7-14(3)13(15)18-14/h8,10-11,13H,2,4-7H2,1,3H3/t8-,10+,11+,13-,14-,15-/m1/s1
InChkey
QWQSMEDUZQDVLA-KPHNHPKPSA-N
Canonical Smiles
CC1CCC2C(=C)C(=O)OC23C1CCC4(C3O4)C
Isomers Smiles
C[C@@H]1CCC2C(=C)C(=O)OC23C1CCC4(C3O4)C
Properties
Refractive Index
1.548
Reach Info
Globally, no enterprise has officially registered the substance REACH.
Other official information: ·ECHA Information Page for CAS: 50906-56-4 EC: STOCK1S-71356 ·ECHA C&L Inventory for CAS: CAS: 50906-56-4 EC: STOCK1S-71356
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin sensitization, Category 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H317 May cause an allergic skin reaction

Precautionary statement(s)
Prevention

P261 Avoid breathing dust/fume/gas/mist/vapours/spray.

P272 Contaminated work clothing should not be allowed out of the workplace.

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

Response

P302+P352 IF ON SKIN: Wash with plenty of water/...

P333+P313 If skin irritation or rash occurs: Get medical advice/attention.

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

P362+P364 Take off contaminated clothing and wash it before reuse.

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:248.322g/mol
  • Molecular Formula:C21H18N4O4S2
  • Compound Is Canonicalized:True
  • Exact Mass:248.141
  • Monoisotopic Mass:248.141
  • Complexity:457
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:38.8A^2
  • Heavy Atom Count:18
  • Defined Atom Stereocenter Count:6
  • 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: AAADceBwMAAAAAAAAAAAAAAAEgAAASAAAAAwYAAABIAAAEjAAAAAGgAAAAAADVSggAICCAAABACI AgDSCAAAAAAgAAAAAAEAAEgBBBIAIQACAAAFwAACIIGK7PzOgAAAAAAAAADAAAYQADCAAAAAAAAA AA==
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