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Home> Hot Product Listed T   > Thiazolidine,2,2-bis(trifluoromethyl)-
693-19-6 structure

Thiazolidine,2,2-bis(trifluoromethyl)-

Iupac Name:7-methyloctanoic acid
CAS No.:693-19-6
Molecular Weight:158.24
Molecular Formula:C4H6S (isomer)
Names and Identifiers
Synonyms

2,2-Bis(trifluoromethyl)thiazolidine

Inchi
InChI=1S/C9H18O2/c1-8(2)6-4-3-5-7-9(10)11/h8H,3-7H2,1-2H3,(H,10,11)
InChkey
XZOYHFBNQHPJRQ-UHFFFAOYSA-N
Canonical Smiles
CC(C)CCCCCC(=O)O
Properties
Density
0.894
Boiling Point
366.3°Cat760mmHg
Vapour
0.0057mmHg at 25°C
Refractive Index
1.4159 (estimate)
Flash Point
201.6°C
Safety and Handling
Safety
Poison by ingestion and intraperitoneal routes. When heated to decomposition it emits very toxic fumes of F−, NOx, and SOx.
Reach Info
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:158.24g/mol
  • Molecular Formula:C4H6S
  • Compound Is Canonicalized:True
  • XLogP3-AA:3.3
  • Exact Mass:158.131
  • Monoisotopic Mass:158.131
  • Complexity:108
  • Rotatable Bond Count:6
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:37.3A^2
  • Heavy Atom Count:11
  • 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: AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAADQCAgAACCAAAAgAI AACQCAAAAAAAAAAAAAEAAAAAABIAAAAAQAAEAAAAAAGIyOCMAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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