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Molecule
3,5-Dichlorobenzamide
CAS: 5980-23-4 · C7H5Cl2NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5980-23-4
- Molecular Formula
- C7H5Cl2NO
- Molecular Mass
- 190.03 g/mol
Identifiers
CAS Registry Number
5980-23-4
SMILES
N=C(O)c1cc(Cl)cc(Cl)c1
InChI Key
DELNZTRPJTUOIP-UHFFFAOYSA-N
InChI
InChI=1S/C7H5Cl2NO/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3H,(H2,10,11)
Names and Synonyms
- 3,5-Dichlorobenzamide Synonym
- Benzamide, 3,5-dichloro- Synonym
- 3,5-Dichlorobenzamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 190.03 g/mol | CAS Common Chemistry |
| 190.029 g/mol | RDKit | |
| 190.023 g/mol | chempirical lib | |
| Canonical SMILES | O=C(N)C=1C=C(Cl)C=C(Cl)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H5Cl2NO/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3H,(H2,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=DELNZTRPJTUOIP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 145 °C @ Solvent: Ethanol, Water | CAS Common Chemistry |
| Name | 3,5-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 |
| 2.8768 | RDKit | |
| Molar Refractivity | 45.919500000000006 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 188.97481914 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
External Resources
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MW = 190.03 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H5Cl2NO.
