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Molecule
Trichloroacetyl Chloride
CAS: 76-02-8 · C2Cl4O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 76-02-8
- Molecular Formula
- C2Cl4O
- Molecular Mass
- 181.83 g/mol
Identifiers
CAS Registry Number
76-02-8
SMILES
O=C(Cl)C(Cl)(Cl)Cl
InChI Key
PVFOMCVHYWHZJE-UHFFFAOYSA-N
InChI
InChI=1S/C2Cl4O/c3-1(7)2(4,5)6
Names and Synonyms
- Trichloroacetyl Chloride Common Name
- Acetyl chloride, 2,2,2-trichloro- Synonym
- Acetyl chloride, trichloro- Synonym
- 2,2,2-Trichloroacetyl chloride Synonym
- Trichloroacetyl chloride Synonym
- Trichloroacetochloride Synonym
- Trichloroacetic acid chloride Synonym
- NSC 190466 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 181.83 g/mol | CAS Common Chemistry |
| 181.833 g/mol | RDKit | |
| 181.821 g/mol | chempirical lib | |
| Density | 1.62 g/cm³ | CAS Common Chemistry |
| 1.6202 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Trichloroacetyl_chloride | CAS Common Chemistry |
| Boiling Point | 117.9 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(Cl)C(Cl)(Cl)Cl | CAS Common Chemistry |
| InChI | InChI=1S/C2Cl4O/c3-1(7)2(4,5)6 | CAS Common Chemistry |
| InChI Key | InChIKey=PVFOMCVHYWHZJE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -31.8 °C | CAS Common Chemistry |
| Name | 2,2,2-Trichloroacetyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 2.122 | RDKit |
| Molar Refractivity | 31.15 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 179.87032534 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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Quick conversion
MW = 181.83 g/mol; density = 1.620 g/mL. Edit any field — others recompute live.
