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Ethyl 2-cyano-3-(fluoromethyl)-4-(trifluoromethoxy)pyridine-5-acetate structure
Ethyl 2-cyano-3-(fluoromethyl)-4-(trifluoromethoxy)pyridine-5-acetate structure

Ethyl 2-cyano-3-(fluoromethyl)-4-(trifluoromethoxy)pyridine-5-acetate

Iupac Name:2-(diaminomethylideneamino)ethanesulfonic acid
CAS No.:543-18-0
Molecular Weight:167.18686
1. Names and Identifiers
1.1 Name
Ethyl 2-cyano-3-(fluoromethyl)-4-(trifluoromethoxy)pyridine-5-acetate
1.2 CAS No.
543-18-0
1.3 CID
68340
1.4 Molecular Formula
C13H15F3O3S (isomer)
1.5 Inchi
InChI=1S/C3H9N3O3S/c4-3(5)6-1-2-10(7,8)9/h1-2H2,(H4,4,5,6)(H,7,8,9)
1.6 InChkey
JKLRIMRKZBSSED-UHFFFAOYSA-N
1.7 Canonical Smiles
C(CS(=O)(=O)O)N=C(N)N
1.8 Isomers Smiles
C(CS(=O)(=O)O)N=C(N)N
2. 3D Conformer
3. Properties
3.1 Melting Point
263-265°C
3.2 Refractive Index
1.618
4. Safety and Handling
4.1 Risk Statements
34
4.2 Safety Statements
S26;S36;S37;S39
4.3 Transport
3261
5. 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

6. Computational chemical data
  • Molecular Weight:167.18686g/mol
  • Molecular Formula:C13H15F3O3S
  • Exact Mass:167.036462
  • Monoisotopic Mass:167.036462
  • Complexity:210
  • Rotatable Bond Count:3
  • Hydrogen Bond Donor Count:3
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:127
  • Heavy Atom Count:10
  • 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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