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Molecule
N-(4-Bromophenyl)-2-Chloroacetamide
CAS: 2564-02-5 · C8H7BrClNO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2564-02-5
- Molecular Formula
- C8H7BrClNO
- Molecular Mass
- 248.51 g/mol
Identifiers
CAS Registry Number
2564-02-5
SMILES
O=C(CCl)Nc1ccc(Br)cc1
InChI Key
FRZKCMCCQAJIBN-UHFFFAOYSA-N
InChI
InChI=1S/C8H7BrClNO/c9-6-1-3-7(4-2-6)11-8(12)5-10/h1-4H,5H2,(H,11,12)
Names and Synonyms
- N-(4-Bromophenyl)-2-Chloroacetamide Synonym
- Acetamide, N-(4-bromophenyl)-2-chloro- Synonym
- p-Bromo-2-chloroacetanilide Synonym
- 2-Chloro-N-(p-bromophenyl)acetamide Synonym
- 2-Chloro-4′-bromoacetanilide Synonym
- N-(4-Bromophenyl)chloroacetamide Synonym
- N-(Chloroacetyl)-4-bromoaniline Synonym
- NSC 220248 Synonym
- 2-Chloro-N-(4-bromophenyl)acetamide Synonym
- Acetanilide, 4′-bromo-2-chloro- Synonym
- N-(4-Bromophenyl)-2-chloroacetamide Synonym
- N-Chloroacetyl-p-bromoaniline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 248.51 g/mol | CAS Common Chemistry |
| 248.507 g/mol | RDKit | |
| 248.504 g/mol | chempirical lib | |
| Canonical SMILES | O=C(NC1=CC=C(Br)C=C1)CCl | CAS Common Chemistry |
| InChI | InChI=1S/C8H7BrClNO/c9-6-1-3-7(4-2-6)11-8(12)5-10/h1-4H,5H2,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=FRZKCMCCQAJIBN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 179-182 °C | CAS Common Chemistry |
| Name | N-(4-Bromophenyl)-2-chloroacetamide | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 29.1 Ų | RDKit |
| LogP | 2.6264000000000003 | RDKit |
| 2.6264 | RDKit | |
| 2.43 | chempirical lib | |
| Molar Refractivity | 53.491700000000016 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 246.939953624 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 |
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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 = 248.51 g/mol. Edit any field — others recompute live.
