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Trichloroacetic acid, but-3-yn-2-yl ester

PubChem CID
531059
Structure
Trichloroacetic acid, but-3-yn-2-yl ester_small.png
Trichloroacetic acid, but-3-yn-2-yl ester_3D_Structure.png
Molecular Formula
Synonyms
  • Trichloroacetic acid, but-3-yn-2-yl ester
  • KEBRGWUCOLOSMN-UHFFFAOYSA-N
Molecular Weight
215.5 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2005-03-27
  • Modify:
    2024-12-07

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Trichloroacetic acid, but-3-yn-2-yl ester.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

but-3-yn-2-yl 2,2,2-trichloroacetate
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

2.1.2 InChI

InChI=1S/C6H5Cl3O2/c1-3-4(2)11-5(10)6(7,8)9/h1,4H,2H3
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.3 InChIKey

KEBRGWUCOLOSMN-UHFFFAOYSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.4 SMILES

CC(C#C)OC(=O)C(Cl)(Cl)Cl
Computed by OEChem 2.1.5 (PubChem release 2019.06.18)

2.2 Molecular Formula

C6H5Cl3O2
Computed by PubChem 2.1 (PubChem release 2019.06.18)

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
215.5 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
2.5
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
2
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
2
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
213.935512 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
213.935512 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
26.3Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
11
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
198
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
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
1
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 2019.01.04)

4 Spectral Information

4.1 Mass Spectrometry

4.1.1 GC-MS

1 of 2
NIST Number
299254
Library
Main library
Total Peaks
55
m/z Top Peak
53
m/z 2nd Highest
27
m/z 3rd Highest
52
Thumbnail
Thumbnail
2 of 2
Source of Spectrum
NP-4-9018-0
Copyright
Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
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6 Information Sources

  1. NIST Mass Spectrometry Data Center
    LICENSE
    Data covered by the Standard Reference Data Act of 1968 as amended.
    https://www.nist.gov/srd/public-law
    Trichloroacetic acid, but-3-yn-2-yl ester
    http://www.nist.gov/srd/nist1a.cfm
  2. SpectraBase
    Trichloroacetic acid, but-3-yn-2-yl ester
    https://spectrabase.com/spectrum/7GCo0ly4Y45
  3. PubChem
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