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Molecule
4-Pyridineacetic Acid, Methyl Ester
CAS: 29800-89-3 · C8H9NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 29800-89-3
- Molecular Formula
- C8H9NO2
- Molecular Mass
- 151.17 g/mol
Identifiers
CAS Registry Number
29800-89-3
SMILES
COC(=O)Cc1ccncc1
InChI Key
ZOKQLMMQYVXILS-UHFFFAOYSA-N
InChI
InChI=1S/C8H9NO2/c1-11-8(10)6-7-2-4-9-5-3-7/h2-5H,6H2,1H3
Names and Synonyms
- 4-Pyridineacetic Acid, Methyl Ester Synonym
- 4-Pyridineacetic acid, methyl ester Synonym
- Methyl 4-pyridineacetate Synonym
- Methyl 4-pyridylacetate Synonym
- Methyl 2-(pyridin-4-yl)acetate Synonym
- Methyl 4-carboxymethylpyridine Synonym
- Pyridin-4-ylacetic acid methyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 151.17 g/mol | CAS Common Chemistry |
| 151.16500000000002 g/mol | RDKit | |
| 151.165 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)CC=1C=CN=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H9NO2/c1-11-8(10)6-7-2-4-9-5-3-7/h2-5H,6H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZOKQLMMQYVXILS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Pyridineacetic acid, methyl ester | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 39.19 Ų | RDKit |
| 38.66 Ų | chempirical lib | |
| LogP | 0.7970999999999999 | RDKit |
| 0.7971 | RDKit | |
| 0.87 | chempirical lib | |
| Molar Refractivity | 39.957000000000015 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 151.063328528 g/mol | RDKit |
| Boiling Point | 150 °C @ 0.2 Torr | CAS Common Chemistry |
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 = 151.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H9NO2.
