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Molecule
N-Methylbenzamide
CAS: 613-93-4 · C8H9NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 613-93-4
- Molecular Formula
- C8H9NO
- Molecular Mass
- 135.17 g/mol
Identifiers
CAS Registry Number
613-93-4
SMILES
CN=C(O)c1ccccc1
InChI Key
NCCHARWOCKOHIH-UHFFFAOYSA-N
InChI
InChI=1S/C8H9NO/c1-9-8(10)7-5-3-2-4-6-7/h2-6H,1H3,(H,9,10)
Names and Synonyms
- N-Methylbenzamide Common Name
- Benzamide, N-methyl- Synonym
- N-Methylbenzamide Synonym
- N-Methylbenzenecarboxamide Synonym
- NSC 42944 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 135.17 g/mol | CAS Common Chemistry |
| 135.16599999999997 g/mol | RDKit | |
| 135.166 g/mol | RDKit | |
| Boiling Point | 291 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(NC)C=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H9NO/c1-9-8(10)7-5-3-2-4-6-7/h2-6H,1H3,(H,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=NCCHARWOCKOHIH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 82 °C | CAS Common Chemistry |
| Name | N-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 | 32.59 Ų | RDKit |
| LogP | 1.621 | RDKit |
| Molar Refractivity | 41.53180000000002 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
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
