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Molecule
2-Chloro-N-[4-Chloro-2-(2-Chlorobenzoyl)Phenyl]Acetamide
CAS: 14405-03-9 · C15H10Cl3NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 14405-03-9
- Molecular Formula
- C15H10Cl3NO2
- Molecular Mass
- 342.61 g/mol
Identifiers
CAS Registry Number
14405-03-9
SMILES
O=C(c1ccccc1Cl)c1cc(Cl)ccc1N=C(O)CCl
InChI Key
VCBRYYAFVLDIHK-UHFFFAOYSA-N
InChI
InChI=1S/C15H10Cl3NO2/c16-8-14(20)19-13-6-5-9(17)7-11(13)15(21)10-3-1-2-4-12(10)18/h1-7H,8H2,(H,19,20)
Names and Synonyms
- 2-Chloro-N-[4-Chloro-2-(2-Chlorobenzoyl)Phenyl]Acetamide Systematic Name
- Acetamide, 2-chloro-N-[4-chloro-2-(2-chlorobenzoyl)phenyl]- Synonym
- Acetanilide, 2,4′-dichloro-2′-(o-chlorobenzoyl)- Synonym
- 2-Chloro-N-[4-chloro-2-(2-chlorobenzoyl)phenyl]acetamide Synonym
- Ro 97-1274 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 342.61 g/mol | CAS Common Chemistry |
| 342.60900000000004 g/mol | RDKit | |
| 342.609 g/mol | RDKit | |
| 342.6 g/mol | chempirical lib | |
| Canonical SMILES | O=C(C=1C=CC=CC1Cl)C2=CC(Cl)=CC=C2NC(=O)CCl | CAS Common Chemistry |
| InChI | InChI=1S/C15H10Cl3NO2/c16-8-14(20)19-13-6-5-9(17)7-11(13)15(21)10-3-1-2-4-12(10)18/h1-7H,8H2,(H,19,20) | CAS Common Chemistry |
| InChI Key | InChIKey=VCBRYYAFVLDIHK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 157-159 °C | CAS Common Chemistry |
| Name | 2-Chloro-N-[4-chloro-2-(2-chlorobenzoyl)phenyl]acetamide | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 49.66 Ų | RDKit |
| LogP | 5.051200000000002 | RDKit |
| 5.0512 | RDKit | |
| Molar Refractivity | 86.78030000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0667 | RDKit |
| 0.07 | chempirical lib | |
| Exact Mass | 340.97771159999996 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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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.
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MW = 342.61 g/mol. Edit any field — others recompute live.
