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Molecule
2-Chloroacetamido-5-Chlorobenzophenone
CAS: 4016-85-7 · C15H11Cl2NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 4016-85-7
- Molecular Formula
- C15H11Cl2NO2
- Molecular Mass
- 308.16 g/mol
Identifiers
CAS Registry Number
4016-85-7
SMILES
O=C(c1ccccc1)c1cc(Cl)ccc1N=C(O)CCl
InChI Key
HDXLZRWEZZFDKA-UHFFFAOYSA-N
InChI
InChI=1S/C15H11Cl2NO2/c16-9-14(19)18-13-7-6-11(17)8-12(13)15(20)10-4-2-1-3-5-10/h1-8H,9H2,(H,18,19)
Names and Synonyms
- 2-Chloroacetamido-5-Chlorobenzophenone Synonym
- Acetamide, N-(2-benzoyl-4-chlorophenyl)-2-chloro- Synonym
- Acetanilide, 2′-benzoyl-2,4′-dichloro- Synonym
- N-(2-Benzoyl-4-chlorophenyl)-2-chloroacetamide Synonym
- 5-Chloro-2-(chloroacetamido)benzophenone Synonym
- 5-Chloro-2-chloracetylaminobenzophenone Synonym
- 2-(2-Chloroacetamido)-5-chlorobenzophenone Synonym
- 2-Chloroacetamido-5-chlorobenzophenone Synonym
- NSC 270127 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 308.16 g/mol | CAS Common Chemistry |
| 308.164 g/mol | RDKit | |
| 308.158 g/mol | chempirical lib | |
| Canonical SMILES | O=C(C=1C=CC=CC1)C2=CC(Cl)=CC=C2NC(=O)CCl | CAS Common Chemistry |
| InChI | InChI=1S/C15H11Cl2NO2/c16-9-14(19)18-13-7-6-11(17)8-12(13)15(20)10-4-2-1-3-5-10/h1-8H,9H2,(H,18,19) | CAS Common Chemistry |
| InChI Key | InChIKey=HDXLZRWEZZFDKA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 119-121 °C | CAS Common Chemistry |
| Name | 2-Chloroacetamido-5-chlorobenzophenone | CAS Common Chemistry |
| Heavy Atom Count | 20 | 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 | 4.397800000000002 | RDKit |
| 4.3978 | RDKit | |
| Molar Refractivity | 81.77030000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0667 | RDKit |
| 0.07 | chempirical lib | |
| Exact Mass | 307.016683952 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
External Resources
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MW = 308.16 g/mol. Edit any field — others recompute live.
