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Molecule
N-(2-Benzoylphenyl)-2-Bromoacetamide
CAS: 14439-71-5 · C15H12BrNO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 14439-71-5
- Molecular Formula
- C15H12BrNO2
- Molecular Mass
- 318.17 g/mol
Identifiers
CAS Registry Number
14439-71-5
SMILES
O=C(c1ccccc1)c1ccccc1N=C(O)CBr
InChI Key
HZQDHBGMMKYQDP-UHFFFAOYSA-N
InChI
InChI=1S/C15H12BrNO2/c16-10-14(18)17-13-9-5-4-8-12(13)15(19)11-6-2-1-3-7-11/h1-9H,10H2,(H,17,18)
Names and Synonyms
- N-(2-Benzoylphenyl)-2-Bromoacetamide Common Name
- Acetamide, N-(2-benzoylphenyl)-2-bromo- Synonym
- Acetanilide, 2′-benzoyl-2-bromo- Synonym
- N-(2-Benzoylphenyl)-2-bromoacetamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 318.17 g/mol | CAS Common Chemistry |
| 318.16999999999996 g/mol | RDKit | |
| Canonical SMILES | O=C(C=1C=CC=CC1)C=2C=CC=CC2NC(=O)CBr | CAS Common Chemistry |
| InChI | InChI=1S/C15H12BrNO2/c16-10-14(18)17-13-9-5-4-8-12(13)15(19)11-6-2-1-3-7-11/h1-9H,10H2,(H,17,18) | CAS Common Chemistry |
| InChI Key | InChIKey=HZQDHBGMMKYQDP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 94-95 °C | CAS Common Chemistry |
| Name | N-(2-Benzoylphenyl)-2-bromoacetamide | CAS Common Chemistry |
| Heavy Atom Count | 19 | 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 | 3.900500000000002 | RDKit |
| 3.9005 | RDKit | |
| Molar Refractivity | 79.83430000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0667 | RDKit |
| 0.07 | chempirical lib | |
| Exact Mass | 317.005140724 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
180
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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 = 318.17 g/mol. Edit any field — others recompute live.
