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Molecule
2,3-Dimethylbenzamide
CAS: 5580-34-7 · C9H11NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5580-34-7
- Molecular Formula
- C9H11NO
- Molecular Mass
- 149.19 g/mol
Identifiers
CAS Registry Number
5580-34-7
SMILES
Cc1cccc(C(=N)O)c1C
InChI Key
IZAYISYTIWLBNB-UHFFFAOYSA-N
InChI
InChI=1S/C9H11NO/c1-6-4-3-5-8(7(6)2)9(10)11/h3-5H,1-2H3,(H2,10,11)
Names and Synonyms
- 2,3-Dimethylbenzamide Synonym
- Benzamide, 2,3-dimethyl- Synonym
- 2,3-Dimethylbenzamide Synonym
- Hemellitamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 149.19 g/mol | CAS Common Chemistry |
| 149.19299999999998 g/mol | RDKit | |
| 149.193 g/mol | RDKit | |
| Canonical SMILES | O=C(N)C1=CC=CC(=C1C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H11NO/c1-6-4-3-5-8(7(6)2)9(10)11/h3-5H,1-2H3,(H2,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=IZAYISYTIWLBNB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 156 °C | CAS Common Chemistry |
| Name | 2,3-Dimethylbenzamide | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 44.08 Ų | RDKit |
| LogP | 2.1868100000000004 | RDKit |
| 2.1868 | RDKit | |
| Molar Refractivity | 45.37350000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 149.084063972 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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 = 149.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H11NO.
