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Molecule
N-(4-Bromo-3-Methylphenyl)Acetamide
CAS: 90914-81-1 · C9H10BrNO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 90914-81-1
- Molecular Formula
- C9H10BrNO
- Molecular Mass
- 228.09 g/mol
Identifiers
CAS Registry Number
90914-81-1
SMILES
CC(O)=Nc1ccc(Br)c(C)c1
InChI Key
BYZHUFNLXFFINU-UHFFFAOYSA-N
InChI
InChI=1S/C9H10BrNO/c1-6-5-8(11-7(2)12)3-4-9(6)10/h3-5H,1-2H3,(H,11,12)
Names and Synonyms
- N-(4-Bromo-3-Methylphenyl)Acetamide Synonym
- Acetamide, N-(4-bromo-3-methylphenyl)- Synonym
- m-Acetotoluidide, 4′-bromo- Synonym
- N-(4-Bromo-3-methylphenyl)acetamide Synonym
- 4′-Bromo-3′-methylacetanilide Synonym
- 3-Methyl-4-bromo-N-acetylaniline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 228.09 g/mol | CAS Common Chemistry |
| 228.08899999999997 g/mol | RDKit | |
| 228.089 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 |
| 3.3654 | RDKit | |
| Molar Refractivity | 54.27680000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 226.99457604 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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.
External Resources
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MW = 228.09 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H10BrNO.
