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N-(2-Bromophenyl)Acetamide
CAS: 614-76-6 | C8H8BrNO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
614-76-6
Molecular Formula:
C8H8BrNO
Molecular Mass:
214.06 g/mol
Names and Synonyms:
N-(2-Bromophenyl)Acetamide
Acetamide, N-(2-bromophenyl)-
Acetanilide, 2′-bromo-
N-(2-Bromophenyl)acetamide
2′-Bromoacetanilide
o-Bromoacetanilide
2-Bromo-N-acetylaniline
N-Acetyl-2-bromoaniline
2-(Acetylamino)bromobenzene
Identifiers:
SMILES:
CC(O)=Nc1ccccc1Br
InChI:
InChI=1S/C8H8BrNO/c1-6(11)10-8-5-3-2-4-7(8)9/h2-5H,1H3,(H,10,11)
Key Properties
Melting Point
95-97 °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 |
|---|
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 | 214.06 g/mol | CAS Common Chemistry |
| 214.06199999999995 g/mol | RDKit | |
| 212.978925976 g/mol | RDKit | |
| Canonical SMILES | O=C(NC=1C=CC=CC1Br)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H8BrNO/c1-6(11)10-8-5-3-2-4-7(8)9/h2-5H,1H3,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=VOBKUOHHOWQHFZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 95-97 °C | CAS Common Chemistry |
| Name | N-(2-Bromophenyl)acetamide | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 32.59 Ų | RDKit |
| LogP | 3.0570000000000013 | RDKit |
| Molar Refractivity | 49.53980000000002 | RDKit |
