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2,4-Dichlorobenzamide
CAS: 2447-79-2 | C7H5Cl2NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2447-79-2
Molecular Formula:
C7H5Cl2NO
Molecular Mass:
190.03 g/mol
Names and Synonyms:
2,4-Dichlorobenzamide
Benzamide, 2,4-dichloro-
2,4-Dichlorobenzamide
NSC 39528
2,4-Chlorobenzamide
Identifiers:
SMILES:
N=C(O)c1ccc(Cl)cc1Cl
InChI:
InChI=1S/C7H5Cl2NO/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,(H2,10,11)
Key Properties
Melting Point
193-194 °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 | 190.03 g/mol | CAS Common Chemistry |
| 190.029 g/mol | RDKit | |
| 188.97481914 g/mol | RDKit | |
| Canonical SMILES | O=C(N)C1=CC=C(Cl)C=C1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C7H5Cl2NO/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,(H2,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=XXFUNTSOBHSMBU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 193-194 °C | CAS Common Chemistry |
| Name | 2,4-Dichlorobenzamide | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 44.08 Ų | RDKit |
| LogP | 2.8767700000000005 | RDKit |
| Molar Refractivity | 45.919500000000006 | RDKit |
