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2-Phenyl-3-Pyridinecarboxylic Acid
CAS: 33421-39-5 | C12H9NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
33421-39-5
Molecular Formula:
C12H9NO2
Molecular Mass:
199.21 g/mol
Names and Synonyms:
2-Phenyl-3-Pyridinecarboxylic Acid
3-Pyridinecarboxylic acid, 2-phenyl-
Nicotinic acid, 2-phenyl-
2-Phenyl-3-pyridinecarboxylic acid
2-Phenylnicotinic acid
NSC 127178
NSC 127179
Identifiers:
SMILES:
O=C(O)c1cccnc1-c1ccccc1
InChI:
InChI=1S/C12H9NO2/c14-12(15)10-7-4-8-13-11(10)9-5-2-1-3-6-9/h1-8H,(H,14,15)
Key Properties
Melting Point
168-169 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 199.21 g/mol | CAS Common Chemistry |
| 199.209 g/mol | RDKit | |
| 199.063328528 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC=CN=C1C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H9NO2/c14-12(15)10-7-4-8-13-11(10)9-5-2-1-3-6-9/h1-8H,(H,14,15) | CAS Common Chemistry |
| InChI Key | InChIKey=VLQVAEFYIADOKI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 168-169 °C | CAS Common Chemistry |
| Name | 2-Phenyl-3-pyridinecarboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 50.19 Ų | RDKit |
| LogP | 2.4468000000000005 | RDKit |
| Molar Refractivity | 56.63230000000002 | RDKit |
