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Home> Hot Product Listed T   > T6693529
94-76-8 structure

T6693529

Iupac Name:2-(4-chloro-2-methylphenyl)sulfanylacetic acid
CAS No.:94-76-8
Molecular Weight:216.679
Molecular Formula:C21H17N3O3 (isomer)
Names and Identifiers
Synonyms

3-(prop-2-en-1-yl)-2-(1,2,3-thiadiazol-4-yl)-1,2,3,4-tetrahydroquinazolin-4-one MCULE-9012951083 MOLPORT-009-085-991 Z730803292

Inchi
InChI=1S/C9H9ClO2S/c1-6-4-7(10)2-3-8(6)13-5-9(11)12/h2-4H,5H2,1H3,(H,11,12)
InChkey
GREQGIILILTWOH-UHFFFAOYSA-N
Canonical Smiles
CC1=C(C=CC(=C1)Cl)SCC(=O)O
Properties
Refractive Index
1.61
Safety and Handling
Safety Statements
Poison by intraperitoneal route. When heated to decomposition it emits toxic vapors of SOx 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:216.679g/mol
  • Molecular Formula:C21H17N3O3
  • Compound Is Canonicalized:True
  • Exact Mass:216.001
  • Monoisotopic Mass:216.001
  • Complexity:187
  • Rotatable Bond Count:3
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:62.6A^2
  • Heavy Atom Count:13
  • 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: AAADccBwMABEAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgYACAAADAKE2CCyCYAAAgiI AiDSCAACAAAgDRAIiBgAAogIICKhExCAIAAggAAoiAcAgAAOAAIAIAAEAAAABABAAAgAAAAAAAAA AA==
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