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Ethyl 3-[3-(trifluoromethyl)pyrazol-1-yl]butanoate structure
Ethyl 3-[3-(trifluoromethyl)pyrazol-1-yl]butanoate structure

Ethyl 3-[3-(trifluoromethyl)pyrazol-1-yl]butanoate

Iupac Name:propane-1,2,3-triol
CAS No.:56-81-5
Molecular Weight:92.09382
1. Names and Identifiers
1.1 Name
Ethyl 3-[3-(trifluoromethyl)pyrazol-1-yl]butanoate
1.2 Synonyms

1284671-07-3 AKOS010985456

1.3 CAS No.
56-81-5
1.4 CID
753
1.5 Molecular Formula
C16H10FNO (isomer)
1.6 Inchi
InChI=1S/C3H8O3/c4-1-3(6)2-5/h3-6H,1-2H2
1.7 InChkey
PEDCQBHIVMGVHV-UHFFFAOYSA-N
1.8 Canonical Smiles
C(C(CO)O)O
1.9 Isomers Smiles
C(C(CO)O)O
2. 3D Conformer
3. Properties
3.1 Melting Point
18℃
3.2 Vapour
0.0025 mm Hg at 122 ° F ; 40 mm Hg at 388° F (NTP, 1992)
3.3 Refractive Index
1.452-1.475
4. Safety and Handling
4.1 Risk Statements
R36;R20/21/22;R11
4.2 Safety Statements
S24/25;S39;S26
4.3 Hazard Note
H225; H302; H312; H332
4.4 PackingGroup
Z01
4.5 Transport
250kgs in
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:92.09382g/mol
  • Molecular Formula:C16H10FNO
  • XLogP3-AA:_1.8
  • Exact Mass:92.047344
  • Monoisotopic Mass:92.047344
  • Complexity:25.2
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:3
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:60.7
  • Heavy Atom Count:6
  • 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
8. Question & Answer
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