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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
Names and Synonyms:
N-(4-Bromophenyl)-2-Chloroacetamide
Acetamide, N-(4-bromophenyl)-2-chloro-
p-Bromo-2-chloroacetanilide
2-Chloro-N-(p-bromophenyl)acetamide
2-Chloro-4′-bromoacetanilide
N-(4-Bromophenyl)chloroacetamide
N-(Chloroacetyl)-4-bromoaniline
NSC 220248
2-Chloro-N-(4-bromophenyl)acetamide
Acetanilide, 4′-bromo-2-chloro-
N-(4-Bromophenyl)-2-chloroacetamide
N-Chloroacetyl-p-bromoaniline
Identifiers:
SMILES:
O=C(CCl)Nc1ccc(Br)cc1
InChI:
InChI=1S/C8H7BrClNO/c9-6-1-3-7(4-2-6)11-8(12)5-10/h1-4H,5H2,(H,11,12)
Key Properties
Melting Point
179-182 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 248.51 g/mol | CAS Common Chemistry |
| 248.507 g/mol | RDKit | |
| 246.939953624 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 53.491700000000016 | RDKit |
