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Molecule
2′-Benzoylacetanilide
CAS: 85-99-4 · C15H13NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 85-99-4
- Molecular Formula
- C15H13NO2
- Molecular Mass
- 239.27 g/mol
Identifiers
CAS Registry Number
85-99-4
SMILES
CC(O)=Nc1ccccc1C(=O)c1ccccc1
InChI Key
MRXZRJQRQWTKIX-UHFFFAOYSA-N
InChI
InChI=1S/C15H13NO2/c1-11(17)16-14-10-6-5-9-13(14)15(18)12-7-3-2-4-8-12/h2-10H,1H3,(H,16,17)
Names and Synonyms
- 2′-Benzoylacetanilide Systematic Name
- Acetamide, N-(2-benzoylphenyl)- Synonym
- Acetanilide, 2′-benzoyl- Synonym
- N-(2-Benzoylphenyl)acetamide Synonym
- 2′-Benzoylacetanilide Synonym
- 2-Acetamidobenzophenone Synonym
- 2-Acetylaminobenzophenone Synonym
- NSC 126369 Synonym
- N-(o-Benzoylphenyl)acetamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 239.27 g/mol | CAS Common Chemistry |
| 239.27399999999997 g/mol | RDKit | |
| 239.274 g/mol | RDKit | |
| Canonical SMILES | O=C(C=1C=CC=CC1)C=2C=CC=CC2NC(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C15H13NO2/c1-11(17)16-14-10-6-5-9-13(14)15(18)12-7-3-2-4-8-12/h2-10H,1H3,(H,16,17) | CAS Common Chemistry |
| InChI Key | InChIKey=MRXZRJQRQWTKIX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 71-73 °C | CAS Common Chemistry |
| Name | 2′-Benzoylacetanilide | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 49.660000000000004 Ų | RDKit |
| 49.66 Ų | RDKit | |
| LogP | 3.525500000000002 | RDKit |
| 3.5255 | RDKit | |
| Molar Refractivity | 71.71430000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0667 | RDKit |
| 0.07 | chempirical lib | |
| Exact Mass | 239.094628656 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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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.
External Resources
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MW = 239.27 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H13NO2.
