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Molecule
Phenyl 3-Pyridinecarboxylate
CAS: 3468-53-9 · C12H9NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3468-53-9
- Molecular Formula
- C12H9NO2
- Molecular Mass
- 199.21 g/mol
Identifiers
CAS Registry Number
3468-53-9
SMILES
O=C(Oc1ccccc1)c1cccnc1
InChI Key
QEJPOSAIULNDLU-UHFFFAOYSA-N
InChI
InChI=1S/C12H9NO2/c14-12(10-5-4-8-13-9-10)15-11-6-2-1-3-7-11/h1-9H
Names and Synonyms
- Phenyl 3-Pyridinecarboxylate Synonym
- 3-Pyridinecarboxylic acid, phenyl ester Synonym
- Nicotinic acid, phenyl ester Synonym
- Phenyl 3-pyridinecarboxylate Synonym
- Phenyl nicotinate Synonym
- NSC 75878 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 199.21 g/mol | CAS Common Chemistry |
| 199.20899999999997 g/mol | RDKit | |
| 199.209 g/mol | RDKit | |
| Canonical SMILES | O=C(OC=1C=CC=CC1)C=2C=NC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H9NO2/c14-12(10-5-4-8-13-9-10)15-11-6-2-1-3-7-11/h1-9H | CAS Common Chemistry |
| InChI Key | InChIKey=QEJPOSAIULNDLU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 59 °C | CAS Common Chemistry |
| Name | Phenyl 3-pyridinecarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 39.19 Ų | RDKit |
| 38.66 Ų | chempirical lib | |
| LogP | 2.3007999999999997 | RDKit |
| 2.3008 | RDKit | |
| Molar Refractivity | 55.637500000000024 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 199.063328528 g/mol | RDKit |
| Boiling Point | 166.5 °C @ 9 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 = 199.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H9NO2.
