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Molecule
4-Methylbenzamide
CAS: 619-55-6 · C8H9NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 619-55-6
- Molecular Formula
- C8H9NO
- Molecular Mass
- 135.17 g/mol
Identifiers
CAS Registry Number
619-55-6
SMILES
Cc1ccc(C(N)=O)cc1
InChI Key
UHBGYFCCKRAEHA-UHFFFAOYSA-N
InChI
InChI=1S/C8H9NO/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3,(H2,9,10)
Names and Synonyms
- 4-Methylbenzamide Synonym
- Benzamide, 4-methyl- Synonym
- p-Toluamide Synonym
- 4-Methylbenzamide Synonym
- p-Methylbenzamide Synonym
- p-Tolylamide Synonym
- NSC 2163 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 135.17 g/mol | CAS Common Chemistry |
| 135.16600000000003 g/mol | RDKit | |
| 135.166 g/mol | RDKit | |
| Canonical SMILES | O=C(N)C1=CC=C(C=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H9NO/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3,(H2,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=UHBGYFCCKRAEHA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 161-163 °C | CAS Common Chemistry |
| Name | 4-Methylbenzamide | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 43.09 Ų | RDKit |
| LogP | 1.09392 | RDKit |
| 1.0939 | RDKit | |
| 1.1 | chempirical lib | |
| Molar Refractivity | 39.69690000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 135.068413908 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 135.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H9NO.
