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Trichloroacetyl Isocyanate
CAS: 3019-71-4 | C3Cl3NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3019-71-4
Molecular Formula:
C3Cl3NO2
Molecular Mass:
188.40 g/mol
Names and Synonyms:
Trichloroacetyl Isocyanate
Acetyl isocyanate, 2,2,2-trichloro-
Acetyl isocyanate, trichloro-
Acetic acid, trichloro-, anhydride with isocyanic acid
Isocyanic acid, anhydride with trichloroacetic acid
2,2,2-Trichloroacetyl isocyanate
Trichloroacetyl isocyanate
α,α,α-Trichloroacetyl isocyanate
Identifiers:
SMILES:
O=C=NC(=O)C(Cl)(Cl)Cl
InChI:
InChI=1S/C3Cl3NO2/c4-3(5,6)2(9)7-1-8
Key Properties
Boiling Point
80-85 °C @ Press: 20 Torr
CAS Common Chemistry
Melting Point
135-140 °C
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 | 188.40 g/mol | CAS Common Chemistry |
| 188.397 g/mol | RDKit | |
| 186.89946128 g/mol | RDKit | |
| Boiling Point | 80-85 °C @ Press: 20 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 33.4185 | RDKit |
