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Ethyl 6-(trifluoromethyl)-3-pyridineacetate structure
Ethyl 6-(trifluoromethyl)-3-pyridineacetate structure

Ethyl 6-(trifluoromethyl)-3-pyridineacetate

Iupac Name:4-(3,6-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid
CAS No.:83-49-8
Molecular Weight:392.58
1. Names and Identifiers
1.1 Name
Ethyl 6-(trifluoromethyl)-3-pyridineacetate
1.2 Synonyms

3-Pyridineacetic acid, 6-(trifluoromethyl)-, ethyl ester

1.3 CAS No.
83-49-8
1.4 CID
5283820
1.5 Molecular Formula
C16H18N2O3 (isomer)
1.6 Inchi
InChI=1S/C24H40O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17-,18+,19+,20+,21+,23-,24-/m1/s1
1.7 InChkey
DGABKXLVXPYZII-SIBKNCMHSA-N
1.8 Canonical Smiles
CC(CCC(=O)O)C1CCC2C1(CCC3C2CC(C4C3(CCC(C4)O)C)O)C
1.9 Isomers Smiles
C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
2. Properties
3.1 Melting point
200-201℃
3.1 Refractive index
1.543
3.1 Precise Quality
392.29300
3.1 PSA
77.76000
3.1 logP
4.47790
3. Safety and Handling
4.1 Risk Statements
R36/37/38
4.1 Safety Statements
26-36/37/39-22
4.1 Packing Group
II
4.1 RIDADR
NONH for all modes of transport
4.1 WGK Germany
3
4.1 RTECS
FZ2050000
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H315 Causes skin irritation

H319 Causes serious eye irritation

H335 May cause respiratory irritation

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight:392.58g/mol
  • Molecular Formula:C16H18N2O3
  • Compound Is Canonicalized:True
  • XLogP3-AA:4.9
  • Exact Mass:392.29265975
  • Monoisotopic Mass:392.29265975
  • Complexity:605
  • Rotatable Bond Count:4
  • Hydrogen Bond Donor Count:3
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:77.8
  • Heavy Atom Count:28
  • Defined Atom Stereocenter Count:10
  • 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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