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

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

Iupac Name:cyclohexane-1,2,3,4,5,6-hexol
CAS No.:87-89-8
Molecular Weight:180.16
1. Names and Identifiers
1.1 Name
Ethyl 4-cyano-3-methoxy-5-(trifluoromethoxy)pyridine-2-acetate
1.2 CAS No.
87-89-8
1.3 CID
892
1.4 Molecular Formula
C6H9FN2 (isomer)
1.5 Inchi
InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H
1.6 InChkey
CDAISMWEOUEBRE-UHFFFAOYSA-N
1.7 Canonical Smiles
C1(C(C(C(C(C1O)O)O)O)O)O
1.8 Isomers Smiles
C1(C(C(C(C(C1O)O)O)O)O)O
2. 3D Conformer
3. Properties
3.1 Melting Point
222-227 °C(lit.)
3.2 Vapour
0mmHg at 25°C
3.3 Refractive Index
1.6170 (estimate)
4. Safety and Handling
4.1 Risk Statements
R36/37/38
4.2 Safety Statements
22-24/25
4.3 Transport
50kgs
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s) No symbol.
Signal word

No signal word.

Hazard statement(s)

none

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

6. Computational chemical data
  • Molecular Weight:180.16g/mol
  • Molecular Formula:C6H9FN2
  • Compound Is Canonicalized:True
  • Exact Mass:180.063
  • Monoisotopic Mass:180.063
  • Complexity:104
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:6
  • Hydrogen Bond Acceptor Count:6
  • Topological Polar Surface Area:121A^2
  • Heavy Atom Count:12
  • 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: AAADccBgOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAAAAAAAGgAACAAACBSggAIAAAAAAgAA AAAAAAAAAAAAAAAAAAAAAAABEAIAAAAAQAAFAAABAAHAYAQAAAAAAAAAAAACAAAQAACAAAAAAAAA AA==
8. Question & Answer
  • I have read about inositol nicotinate which is used as a medication for deficiency in vitamin B-3. I think that if acetic acid was applied to this medication it would form pyridinium ion and acetate ion, but I don't know if the acetic acid will react with inositol in a transesterification reaction,...
  • I thought Inositol was clearly chiral since it has 6 asymmetric C atoms. But friends of me argue that it is achiral and i've found websites say the same ( http://bip.cnrs-mrs.fr/bip10/Inositol-EJB.pdf ). So what am I missing? Is it chiral or achiral?
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