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Ethanimidic Acid, 2,2,2-Trichloro-, Methyl Ester
CAS: 2533-69-9 | C3H4Cl3NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2533-69-9
Molecular Formula:
C3H4Cl3NO
Molecular Mass:
176.43 g/mol
Names and Synonyms:
Ethanimidic Acid, 2,2,2-Trichloro-, Methyl Ester
Ethanimidic acid, 2,2,2-trichloro-, methyl ester
Acetimidic acid, 2,2,2-trichloro-, methyl ester
Methyl trichloroacetimidate
Methyl 2,2,2-trichloroacetimidate
Trichloroacetimidic acid methyl ester
NSC 306728
2,2,2-Trichloroacetimidic acid methyl ester
Methyl 2,2,2-trichloroethanimidate
Identifiers:
SMILES:
COC(=N)C(Cl)(Cl)Cl
InChI:
InChI=1S/C3H4Cl3NO/c1-8-2(7)3(4,5)6/h7H,1H3
Key Properties
Boiling Point
148-149 °C
CAS Common Chemistry
Melting Point
-30 °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 | 176.43 g/mol | CAS Common Chemistry |
| 174.935846788 g/mol | RDKit | |
| Boiling Point | 148-149 °C | CAS Common Chemistry |
| Canonical SMILES | ClC(Cl)(Cl)C(=N)OC | CAS Common Chemistry |
| InChI | InChI=1S/C3H4Cl3NO/c1-8-2(7)3(4,5)6/h7H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OGBINJLTBZWRRB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -30 °C | CAS Common Chemistry |
| Name | Ethanimidic acid, 2,2,2-trichloro-, methyl ester | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 33.08 Ų | RDKit |
| LogP | 1.98027 | RDKit |
| Molar Refractivity | 35.0257 | RDKit |
