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Molecule
3-Methoxybenzamide
CAS: 5813-86-5 · C8H9NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 5813-86-5
- Molecular Formula
- C8H9NO2
- Molecular Mass
- 151.17 g/mol
Identifiers
CAS Registry Number
5813-86-5
SMILES
COc1cccc(C(=N)O)c1
InChI Key
VKPLPDIMEREJJF-UHFFFAOYSA-N
InChI
InChI=1S/C8H9NO2/c1-11-7-4-2-3-6(5-7)8(9)10/h2-5H,1H3,(H2,9,10)
Names and Synonyms
- 3-Methoxybenzamide Systematic Name
- Benzamide, 3-methoxy- Synonym
- m-Anisamide Synonym
- 3-Methoxybenzamide Synonym
- m-Methoxybenzamide Synonym
- 3MBA Synonym
- m-Methoxybenzamide Synonym
- NSC 209527 Synonym
- NSC 28589 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 151.17 g/mol | CAS Common Chemistry |
| 151.165 g/mol | RDKit | |
| Canonical SMILES | O=C(N)C=1C=CC=C(OC)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H9NO2/c1-11-7-4-2-3-6(5-7)8(9)10/h2-5H,1H3,(H2,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=VKPLPDIMEREJJF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 134 °C | CAS Common Chemistry |
| Name | 3-Methoxybenzamide | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 53.31 Ų | RDKit |
| LogP | 1.57857 | RDKit |
| 1.5786 | RDKit | |
| Molar Refractivity | 42.45150000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 151.063328528 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
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 = 151.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H9NO2.
