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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
Names and Synonyms:
Trichloroacetic Acid
Acetic acid, 2,2,2-trichloro-
Acetic acid, trichloro-
2,2,2-Trichloroacetic acid
Aceto-Caustin
Amchem Grass Killer
TCA (acid)
Trichloracetic acid
Trichloroacetic acid
Trichloroethanoic acid
TKhUK
TKhU
TCA
NSC 215204
NSC 77363
TCAA
Identifiers:
SMILES:
O=C(O)C(Cl)(Cl)Cl
InChI:
InChI=1S/C2HCl3O2/c3-2(4,5)1(6)7/h(H,6,7)
Key Properties
Boiling Point
195.5 °C
CAS Common Chemistry
Melting Point
57.5 °C
CAS Common Chemistry
Density
1.61 g/cm³
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 163.39 g/mol | CAS Common Chemistry |
| 163.387 g/mol | RDKit | |
| 161.904212312 g/mol | RDKit | |
| Density | 1.61 g/cm³ | CAS Common Chemistry |
| 1.6126 g/cm3 @ Temp: 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 | RDKit |
