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Home> Hot Product Listed 4   > [4-chloro-6-(2-methyl-benzoimidazol-1-yl)-[1,3,5]triazin-2-yl]-diphenyl-amine
80875-98-5 structure

[4-chloro-6-(2-methyl-benzoimidazol-1-yl)-[1,3,5]triazin-2-yl]-diphenyl-amine

Iupac Name:(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylic acid
CAS No.:80875-98-5
Molecular Weight:169.224
Molecular Formula:C20H19N3O3S (isomer)
Names and Identifiers
Synonyms

4-chloro-6-(2-methyl-1h-benzimidazol-1-yl)-n,n-diphenyl-1,3,5-triazin-2-amine 4-chloro-6-(2-methylbenzimidazol-1-yl)-n,n-diphenyl-1,3,5-triazin-2-amine AC1LJQJA AG-690/37024139 AKOS000594025 BAS 00583523 H3578 mfcd01036145 MOLPORT-000-924-274 OPREA1_242350 OPREA1_443502 ZINC662993

Inchi
InChI=1S/C9H15NO2/c11-9(12)8-5-6-3-1-2-4-7(6)10-8/h6-8,10H,1-5H2,(H,11,12)/t6-,7-,8-/m0/s1
InChkey
CQYBNXGHMBNGCG-FXQIFTODSA-N
Canonical Smiles
C1CCC2C(C1)CC(N2)C(=O)O
Properties
Melting Point
275-277oC
Refractive Index
1.507
Reach Info
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

Computational chemical data
  • Molecular Weight:169.224g/mol
  • Molecular Formula:C20H19N3O3S
  • Compound Is Canonicalized:True
  • Exact Mass:169.11
  • Monoisotopic Mass:169.11
  • Complexity:193
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:49.3A^2
  • Heavy Atom Count:12
  • Defined Atom Stereocenter Count:3
  • 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: AAADccByMAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgAAAAAHgAQCAAADSjBgAQACALAAgAI AACQCAAAAAAAAAAAAIGIAAACABIAgCAEQAAEEACQAAGY2aGeAAAAAAAAAAAAAAAAAAQAAAAAAAAA AA==
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