Ethyl 4-trifluoroprop-1-ynylbenzoate
PubChem CID
11264994
Structure
Molecular Formula
Synonyms
- 573979-96-1
- ETHYL 4-(3,3,3-TRIFLUOROPROP-1-YN-1-YL)BENZOATE
- ethyl 4-trifluoroprop-1-ynylbenzoate
- DTXSID90460553
- Ethyl 4-(3,3,3-trifluoroprop-1-ynyl)benzoate
Molecular Weight
242.19 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
- Create:2006-10-26
- Modify:2025-01-04
Chemical Structure Depiction
ethyl 4-(3,3,3-trifluoroprop-1-ynyl)benzoate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
InChI=1S/C12H9F3O2/c1-2-17-11(16)10-5-3-9(4-6-10)7-8-12(13,14)15/h3-6H,2H2,1H3
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
CBJSUSSAXSRUCX-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
CCOC(=O)C1=CC=C(C=C1)C#CC(F)(F)F
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C12H9F3O2
Computed by PubChem 2.2 (PubChem release 2021.10.14)
573979-96-1
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
242.19 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3
Property Value
3.9
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
242.05546401 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
242.05546401 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
26.3 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
17
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
327
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)
Follow these links to do a live 2D search or do a live 3D search for this compound, sorted by annotation score. This section is deprecated (see here for details), but these live search links provide equivalent functionality to the table that was previously shown here.
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=CBJSUSSAXSRUCX-UHFFFAOYSA-N
- EPA DSSToxethyl 4-trifluoroprop-1-ynylbenzoatehttps://comptox.epa.gov/dashboard/DTXSID90460553
- Japan Chemical Substance Dictionary (Nikkaji)
- Thieme ChemistryLICENSEThe Thieme Chemistry contribution within PubChem is provided under a CC-BY-NC-ND 4.0 license, unless otherwise stated.https://creativecommons.org/licenses/by-nc-nd/4.0/
- Wikidataethyl 4-trifluoroprop-1-ynylbenzoatehttps://www.wikidata.org/wiki/Q82284628
- PubChemPFAS and Fluorinated Compounds in PubChemhttps://gitlab.com/uniluxembourg/lcsb/eci/pubchem-docs/-/raw/main/pfas-tree/PFAS_Tree.pdf?inline=false
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
- PATENTSCOPE (WIPO)SID 390893237https://pubchem.ncbi.nlm.nih.gov/substance/390893237
CONTENTS