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Home> Hot Product Listed A   > AKOS027265105
82344-98-7 structure

AKOS027265105

CAS No.:82344-98-7
Molecular Weight:547.673
Molecular Formula:C17H21N5O2S (isomer)
Names and Identifiers
Synonyms

4'-chloro-2-fluoro-3'-methoxy-1,1'-biphenyl 4-chloro-2'-fluoro-3-methoxybiphenyl AK224309

Inchi
InChI=1S/C33H29N3O3S/c37-32-24-17-21(34-18-40)9-10-25(24)33(39-32)26-15-19-5-1-11-35-13-3-7-22(28(19)35)30(26)38-31-23-8-4-14-36-12-2-6-20(29(23)36)16-27(31)33/h9-10,15-17H,1-8,11-14H2
InChkey
SGAOZXGJGQEBHA-UHFFFAOYSA-N
Canonical Smiles
C1CC2=CC3=C(C4=C2N(C1)CCC4)OC5=C(C36C7=C(C=C(C=C7)N=C=S)C(=O)O6)C=C8CCCN9C8=C5CCC9
Properties
Refractive Index
1.811
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:547.673g/mol
  • Molecular Formula:C17H21N5O2S
  • Compound Is Canonicalized:True
  • Exact Mass:547.193
  • Monoisotopic Mass:547.193
  • Complexity:1040
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:7
  • Topological Polar Surface Area:86.5A^2
  • Heavy Atom Count:40
  • 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: AAADceB/MABAAAAAAAAAAAAAAAAAASAAAAA8ePFiQAAAAEixUAAAHgQAAAAADEzBmAQwzoMABACs AiTSTACCCAAlIgAIiAEMbMgMJzLEtZuGOSjnwBnI6Ye+2POOqAACQgAaAABQAASEADQAAAAAAAAA AA==
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Recommended Suppliers
  • Tel:1-631-5046093
  • Fax:1-631-6147828
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  • Fax:650-589-2786
  • Tel:+(44) (0)1202 874517
  • Fax:+(44) (0)845 094 4385
 
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