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Molecule
Phenylmethyl 2,2,2-Trichloroethanimidate
CAS: 81927-55-1 · C9H8Cl3NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 81927-55-1
- Molecular Formula
- C9H8Cl3NO
- Molecular Mass
- 252.53 g/mol
Identifiers
CAS Registry Number
81927-55-1
SMILES
N=C(OCc1ccccc1)C(Cl)(Cl)Cl
InChI Key
HUZCTWYDQIQZPM-UHFFFAOYSA-N
InChI
InChI=1S/C9H8Cl3NO/c10-9(11,12)8(13)14-6-7-4-2-1-3-5-7/h1-5,13H,6H2
Names and Synonyms
- Phenylmethyl 2,2,2-Trichloroethanimidate Synonym
- Ethanimidic acid, 2,2,2-trichloro-, phenylmethyl ester Synonym
- Acetimidic acid, 2,2,2-trichloro-, benzyl ester Synonym
- Phenylmethyl 2,2,2-trichloroethanimidate Synonym
- Benzyl trichloroacetimidate Synonym
- Benzyl 2,2,2-trichloroacetimidate Synonym
- O-Benzyl 2,2,2-trichloroacetimidate Synonym
- 2,2,2-Trichloroacetimidic acid benzyl ester Synonym
- Benzyl 2,2,2-trichloroethanimidate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 252.53 g/mol | CAS Common Chemistry |
| 252.528 g/mol | RDKit | |
| 252.519 g/mol | chempirical lib | |
| Canonical SMILES | ClC(Cl)(Cl)C(=N)OCC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H8Cl3NO/c10-9(11,12)8(13)14-6-7-4-2-1-3-5-7/h1-5,13H,6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=HUZCTWYDQIQZPM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 3 °C | CAS Common Chemistry |
| Name | Phenylmethyl 2,2,2-trichloroethanimidate | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 33.08 Ų | RDKit |
| LogP | 3.550670000000001 | RDKit |
| 3.5507 | RDKit | |
| Molar Refractivity | 59.24770000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 250.967146916 g/mol | RDKit |
| Boiling Point | 104 °C @ 0.1 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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40
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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 = 252.53 g/mol. Edit any field — others recompute live.
