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2-Chloro-N-(3,5-Dichlorophenyl)Acetamide
CAS: 33560-48-4 | C8H6Cl3NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
33560-48-4
Molecular Formula:
C8H6Cl3NO
Molecular Mass:
238.50 g/mol
Names and Synonyms:
2-Chloro-N-(3,5-Dichlorophenyl)Acetamide
Acetamide, 2-chloro-N-(3,5-dichlorophenyl)-
Acetanilide, 2,3′,5′-trichloro-
2-Chloro-N-(3,5-dichlorophenyl)acetamide
Chloroacetic acid 3,5-dichloroanilide
Identifiers:
SMILES:
OC(CCl)=Nc1cc(Cl)cc(Cl)c1
InChI:
InChI=1S/C8H6Cl3NO/c9-4-8(13)12-7-2-5(10)1-6(11)3-7/h1-3H,4H2,(H,12,13)
Key Properties
Melting Point
137-138 °C @ Solvent: Ethanol
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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8
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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40
20
0 ppm
| 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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 238.50 g/mol | CAS Common Chemistry |
| 238.501 g/mol | RDKit | |
| 236.951496852 g/mol | RDKit | |
| Canonical SMILES | O=C(NC=1C=C(Cl)C=C(Cl)C1)CCl | CAS Common Chemistry |
| InChI | InChI=1S/C8H6Cl3NO/c9-4-8(13)12-7-2-5(10)1-6(11)3-7/h1-3H,4H2,(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=ZRTPLHDJASYNPE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 137-138 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | 2-Chloro-N-(3,5-dichlorophenyl)acetamide | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 32.59 Ų | RDKit |
| LogP | 3.8202000000000007 | RDKit |
| Molar Refractivity | 56.90580000000001 | RDKit |
