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Molecule
Trichloroacetyl Isocyanate
CAS: 3019-71-4 · C3Cl3NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3019-71-4
- Molecular Formula
- C3Cl3NO2
- Molecular Mass
- 188.40 g/mol
Identifiers
CAS Registry Number
3019-71-4
SMILES
O=C=NC(=O)C(Cl)(Cl)Cl
InChI Key
GRNOZCCBOFGDCL-UHFFFAOYSA-N
InChI
InChI=1S/C3Cl3NO2/c4-3(5,6)2(9)7-1-8
Names and Synonyms
- Trichloroacetyl Isocyanate Synonym
- Acetyl isocyanate, 2,2,2-trichloro- Synonym
- Acetyl isocyanate, trichloro- Synonym
- Acetic acid, trichloro-, anhydride with isocyanic acid Synonym
- Isocyanic acid, anhydride with trichloroacetic acid Synonym
- 2,2,2-Trichloroacetyl isocyanate Synonym
- Trichloroacetyl isocyanate Synonym
- α,α,α-Trichloroacetyl isocyanate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 188.40 g/mol | CAS Common Chemistry |
| 188.397 g/mol | RDKit | |
| 188.388 g/mol | chempirical lib | |
| Canonical SMILES | O=C=NC(=O)C(Cl)(Cl)Cl | CAS Common Chemistry |
| InChI | InChI=1S/C3Cl3NO2/c4-3(5,6)2(9)7-1-8 | CAS Common Chemistry |
| InChI Key | InChIKey=GRNOZCCBOFGDCL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 135-140 °C | CAS Common Chemistry |
| Name | Trichloroacetyl isocyanate | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 46.5 Ų | RDKit |
| LogP | 1.2189999999999999 | RDKit |
| 1.219 | RDKit | |
| 1.33 | chempirical lib | |
| Molar Refractivity | 33.4185 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 186.89946128 g/mol | RDKit |
| Boiling Point | 80-85 °C @ 20 Torr | CAS Common Chemistry |
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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MW = 188.40 g/mol. Edit any field — others recompute live.
