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Molecule
Methyl Nicotinate
CAS: 93-60-7 · C7H7NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 93-60-7
- Molecular Formula
- C7H7NO2
- Molecular Mass
- 137.14 g/mol
Identifiers
CAS Registry Number
93-60-7
SMILES
COC(=O)c1cccnc1
InChI Key
YNBADRVTZLEFNH-UHFFFAOYSA-N
InChI
InChI=1S/C7H7NO2/c1-10-7(9)6-3-2-4-8-5-6/h2-5H,1H3
Names and Synonyms
- Methyl Nicotinate Synonym
- 3-Pyridinecarboxylic acid, methyl ester Synonym
- Nicotinic acid, methyl ester Synonym
- Methyl nicotinate Synonym
- Nicometh Synonym
- 3-(Carbomethoxy)pyridine Synonym
- Methyl 3-pyridinecarboxylate Synonym
- 3-(Methoxycarbonyl)pyridine Synonym
- m-(Methoxycarbonyl)pyridine Synonym
- NSC 13126 Synonym
- NSC 403799 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 137.14 g/mol | CAS Common Chemistry |
| 137.138 g/mol | RDKit | |
| Boiling Point | 204 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)C=1C=NC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H7NO2/c1-10-7(9)6-3-2-4-8-5-6/h2-5H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YNBADRVTZLEFNH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 42.5 °C | CAS Common Chemistry |
| Name | Methyl nicotinate | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 39.19 Ų | RDKit |
| 38.66 Ų | chempirical lib | |
| LogP | 0.8681999999999999 | RDKit |
| 0.8682 | RDKit | |
| Molar Refractivity | 35.5765 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 137.047678464 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 = 137.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H7NO2.
