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Home> Hot Product Listed T   > T6536567
1300-21-6 structure

T6536567

CAS No.:1300-21-6
Molecular Weight:1198.35482
Molecular Formula:C23H30N4O2S (isomer)
Names and Identifiers
Synonyms

2-(ethylsulfanyl)-5-{[(oxan-2-yl)methyl]sulfanyl}-1,3,4-thiadiazole MCULE-8318205117 MOLPORT-009-020-584 Z16687301

Inchi
InChI=1S/3C6H3Br3O.Bi/c3*7-3-1-4(8)6(10)5(9)2-3;/h3*1-2,10H;/q;;;+3/p-3
InChkey
SAOHCOFTVLEOCB-UHFFFAOYSA-K
Canonical Smiles
C1=C(C=C(C(=C1Br)O[Bi](OC2=C(C=C(C=C2Br)Br)Br)OC3=C(C=C(C=C3Br)Br)Br)Br)Br
Properties
Melting Point
-35.3℃
Vapour
83.9mmHg at 25°C
Safety and Handling
Risk Statements
R11;R22;R36/37/38;R45
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:1198.35482g/mol
  • Molecular Formula:C23H30N4O2S
  • Exact Mass:1197.268929
  • Monoisotopic Mass:1189.277115
  • Complexity:469
  • Rotatable Bond Count:6
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:27.7
  • Heavy Atom Count:31
  • 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
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