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N-(4-Bromo-3-Methylphenyl)Acetamide
CAS: 90914-81-1 | C9H10BrNO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
90914-81-1
Molecular Formula:
C9H10BrNO
Molecular Mass:
228.09 g/mol
Names and Synonyms:
N-(4-Bromo-3-Methylphenyl)Acetamide
Acetamide, N-(4-bromo-3-methylphenyl)-
m-Acetotoluidide, 4′-bromo-
N-(4-Bromo-3-methylphenyl)acetamide
4′-Bromo-3′-methylacetanilide
3-Methyl-4-bromo-N-acetylaniline
Identifiers:
SMILES:
CC(O)=Nc1ccc(Br)c(C)c1
InChI:
InChI=1S/C9H10BrNO/c1-6-5-8(11-7(2)12)3-4-9(6)10/h3-5H,1-2H3,(H,11,12)
Key Properties
Melting Point
103-104 °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 | 228.09 g/mol | CAS Common Chemistry |
| 228.08899999999997 g/mol | RDKit | |
| 226.99457604 g/mol | RDKit | |
| Canonical SMILES | O=C(NC1=CC=C(Br)C(=C1)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H10BrNO/c1-6-5-8(11-7(2)12)3-4-9(6)10/h3-5H,1-2H3,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=BYZHUFNLXFFINU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 103-104 °C | CAS Common Chemistry |
| Name | N-(4-Bromo-3-methylphenyl)acetamide | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 3.365420000000001 | RDKit |
| Molar Refractivity | 54.27680000000002 | RDKit |
