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Molecule
Trichloroacetic Acid
CAS: 76-03-9 · C2HCl3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 76-03-9
- Molecular Formula
- C2HCl3O2
- Molecular Mass
- 163.39 g/mol
Identifiers
CAS Registry Number
76-03-9
SMILES
O=C(O)C(Cl)(Cl)Cl
InChI Key
YNJBWRMUSHSURL-UHFFFAOYSA-N
InChI
InChI=1S/C2HCl3O2/c3-2(4,5)1(6)7/h(H,6,7)
Names and Synonyms
- Trichloroacetic Acid Common Name
- TCA (acid) Synonym
- Acetic acid, 2,2,2-trichloro- Synonym
- Acetic acid, trichloro- Synonym
- 2,2,2-Trichloroacetic acid Synonym
- Aceto-Caustin Synonym
- Amchem Grass Killer Synonym
- Trichloracetic acid Synonym
- Trichloroacetic acid Synonym
- Trichloroethanoic acid Synonym
- TKhUK Synonym
- TKhU Synonym
- TCA Synonym
- NSC 215204 Synonym
- NSC 77363 Synonym
- TCAA Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 163.39 g/mol | CAS Common Chemistry |
| 163.387 g/mol | RDKit | |
| 163.378 g/mol | chempirical lib | |
| Density | 1.61 g/cm³ | CAS Common Chemistry |
| 1.6126 g/cm3 @ 64 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Trichloroacetic_acid | CAS Common Chemistry |
| Boiling Point | 195.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C(Cl)(Cl)Cl | CAS Common Chemistry |
| InChI | InChI=1S/C2HCl3O2/c3-2(4,5)1(6)7/h(H,6,7) | CAS Common Chemistry |
| InChI Key | InChIKey=YNJBWRMUSHSURL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 57.5 °C | CAS Common Chemistry |
| Name | Trichloroacetic acid | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 1.4412 | RDKit |
| Molar Refractivity | 27.925800000000002 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 161.904212312 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 163.39 g/mol; density = 1.610 g/mL. Edit any field — others recompute live.
