Hydron;2,2,2-trichloroacetate
PubChem CID
23223116
Structure
Molecular Formula
Synonyms
- hydron;2,2,2-trichloroacetate
- 2,2,2-Trichloro-Acetic acid
Molecular Weight
163.38 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Parent Compound
Component Compounds
Dates
- Create:2007-12-05
- Modify:2025-01-11
See also: Trichloroacetic Acid (preferred).
Chemical Structure Depiction
3D Conformer of Parent
CCDC Number
Associated Article
Crystal Structure Data
hydron;2,2,2-trichloroacetate
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)
InChI=1S/C2HCl3O2/c3-2(4,5)1(6)7/h(H,6,7)
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
YNJBWRMUSHSURL-UHFFFAOYSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
[H+].C(=O)(C(Cl)(Cl)Cl)[O-]
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C2HCl3O2
Computed by PubChem 2.1 (PubChem release 2019.06.18)
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
163.38 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
1
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
0
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
161.904212 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
161.904212 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
40.1 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
7
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
77.9
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
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
2
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2010.01.29)
Solid
57.5 °C
44 mg/mL at 25 °C
1.33
Source of Sample
Fluka AG, Buchs, Switzerland
Copyright
Copyright © 1980, 1981-2024 John Wiley & Sons, Inc. All Rights Reserved.
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Same Parent, Connectivity Count
Same Parent, Exact Count
Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
Trichloroacetic Acid (preferred)
- CAS Common ChemistryLICENSEThe data from CAS Common Chemistry is provided under a CC-BY-NC 4.0 license, unless otherwise stated.https://creativecommons.org/licenses/by-nc/4.0/Trichloroacetic acidhttps://commonchemistry.cas.org/detail?cas_rn=76-03-9
- Human Metabolome Database (HMDB)LICENSEHMDB is offered to the public as a freely available resource. Use and re-distribution of the data, in whole or in part, for commercial purposes requires explicit permission of the authors and explicit acknowledgment of the source material (HMDB) and the original publication (see the HMDB citing page). We ask that users who download significant portions of the database cite the HMDB paper in any resulting publications.http://www.hmdb.ca/citingTrichloroacetic acidhttp://www.hmdb.ca/metabolites/HMDB0042048
- FooDBLICENSEFooDB is offered to the public as a freely available resource. Use and re-distribution of the data, in whole or in part, for commercial purposes requires explicit permission of the authors and explicit acknowledgment of the source material (FooDB) and the original publication.https://foodb.ca/aboutTrichloroacetic acidhttps://foodb.ca/compounds/FDB111692
- Natural Product Activity and Species Source (NPASS)Trichloroacetic Acidhttps://bidd.group/NPASS/compound.php?compoundID=NPC326511
- SpectraBaseTRICHLOROACETIC ACIDhttps://spectrabase.com/spectrum/EwBPiD7C8YAAcetic acid, trichloro-https://spectrabase.com/spectrum/1b826BkuV9TTRICHLOROACETIC ACIDhttps://spectrabase.com/spectrum/IUeWL9FdxdLtrichloroacetic acidhttps://spectrabase.com/spectrum/32OU7SEoVZNTRICHLOROACETIC ACIDhttps://spectrabase.com/spectrum/DvOuwpd29aSAcetic acid, trichloro-https://spectrabase.com/spectrum/BD1JSvhBWCNTrichloroacetic acidhttps://spectrabase.com/spectrum/8Dr9TPWZQagTrichloroacetic acidhttps://spectrabase.com/spectrum/F6BBrt9RDTgTRICHLOROACETIC ACIDhttps://spectrabase.com/spectrum/DYe1cfAvh9dACETIC ACID, TRICHLORO-https://spectrabase.com/spectrum/1xgtxm2qAQfTrichloroacetic acid, A.C.S. reagenthttps://spectrabase.com/spectrum/6hrAz2ATBI
- The Cambridge Structural Database
- Wikidatatrichloroacetic acidhttps://www.wikidata.org/wiki/Q410116
- PubChem
- LOTUS - the natural products occurrence databaseLICENSEThe code for LOTUS is released under the GNU General Public License v3.0.https://lotus.nprod.net/LOTUS Treehttps://lotus.naturalproducts.net/
CONTENTS