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Home> Hot Product Listed T   > T6691761
130773-02-3 structure

T6691761

Iupac Name:1-[(E)-2-methylsulfanyl-1-(2-pentoxyphenyl)ethenyl]imidazole
hydrochloride
CAS No.:130773-02-3
Molecular Weight:338.89532
Molecular Formula:C14H10N4O5S (isomer)
Names and Identifiers
Synonyms

2,2,2-trifluoroethyl n-[(furan-3-yl)methyl]carbamate MCULE-8113193741 MOLPORT-009-090-645 Z743928870 ZINC48263520

Inchi
InChI=1/C17H22N2OS.ClH/c1-3-4-7-12-20-17-9-6-5-8-15(17)16(13-21-2)19-11-10-18-14-19;/h5-6,8-11,13-14H,3-4,7,12H2,1-2H3;1H/b16-13+;
Canonical Smiles
CCCCCOC1=CC=CC=C1C(=CSC)N2C=CN=C2.Cl
Isomers Smiles
CCCCCOC1=CC=CC=C1/C(=C\SC)/N2C=CN=C2.Cl
Properties
Melting Point
145-147°
Vapour
8.66E-09mmHg at 25°C
Safety and Handling
Safety Statements
Moderately toxic by ingestion and subcutaneous routes. Experimental reproductive effects. When heated to decomposition it emits toxic vapors of NOx, SOx, HCl, and Cl−.
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:338.89532g/mol
  • Molecular Formula:C14H10N4O5S
  • Exact Mass:338.121962
  • Monoisotopic Mass:338.121962
  • Complexity:322
  • Rotatable Bond Count:8
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:52.4
  • Heavy Atom Count:22
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:1
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:2
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