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Molecule
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
Identifiers
CAS Registry Number
2533-69-9
SMILES
COC(=N)C(Cl)(Cl)Cl
InChI Key
OGBINJLTBZWRRB-UHFFFAOYSA-N
InChI
InChI=1S/C3H4Cl3NO/c1-8-2(7)3(4,5)6/h7H,1H3
Names and Synonyms
- Ethanimidic Acid, 2,2,2-Trichloro-, Methyl Ester Synonym
- Ethanimidic acid, 2,2,2-trichloro-, methyl ester Synonym
- Acetimidic acid, 2,2,2-trichloro-, methyl ester Synonym
- Methyl trichloroacetimidate Synonym
- Methyl 2,2,2-trichloroacetimidate Synonym
- Trichloroacetimidic acid methyl ester Synonym
- NSC 306728 Synonym
- 2,2,2-Trichloroacetimidic acid methyl ester Synonym
- Methyl 2,2,2-trichloroethanimidate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 176.43 g/mol | CAS Common Chemistry |
| 176.421 g/mol | chempirical lib | |
| 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 |
| 1.9803 | RDKit | |
| 2.17 | chempirical lib | |
| Molar Refractivity | 35.0257 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 174.935846788 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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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 = 176.43 g/mol. Edit any field — others recompute live.
