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Trichloroacetic Anhydride
CAS: 4124-31-6 | C4Cl6O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4124-31-6
Molecular Formula:
C4Cl6O3
Molecular Mass:
308.76 g/mol
Names and Synonyms:
Trichloroacetic Anhydride
Acetic acid, 2,2,2-trichloro-, 1,1′-anhydride
Acetic acid, trichloro-, anhydride
Trichloroacetic anhydride
Trichloracetic anhydride
Trichloroacetic acid anhydride
(2,2,2-Trichloroacetyl) 2,2,2-trichloroacetate
Identifiers:
SMILES:
O=C(OC(=O)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl
InChI:
InChI=1S/C4Cl6O3/c5-3(6,7)1(11)13-2(12)4(8,9)10
Key Properties
Boiling Point
96-100 °C @ Press: 10-11 Torr
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 | 308.76 g/mol | CAS Common Chemistry |
| 308.759 g/mol | RDKit | |
| 305.79785993999997 g/mol | RDKit | |
| Boiling Point | 96-100 °C @ Press: 10-11 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OC(=O)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl | CAS Common Chemistry |
| InChI | InChI=1S/C4Cl6O3/c5-3(6,7)1(11)13-2(12)4(8,9)10 | CAS Common Chemistry |
| InChI Key | InChIKey=MEFKFJOEVLUFAY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Trichloroacetic anhydride | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
| LogP | 2.7965999999999998 | RDKit |
| Molar Refractivity | 51.67900000000001 | RDKit |
