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Molecule
4-(4-Pyridyl)Benzoic Acid
CAS: 4385-76-6 · C12H9NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4385-76-6
- Molecular Formula
- C12H9NO2
- Molecular Mass
- 199.21 g/mol
Identifiers
CAS Registry Number
4385-76-6
SMILES
O=C(O)c1ccc(-c2ccncc2)cc1
InChI Key
DZLGZIGLHCRIMF-UHFFFAOYSA-N
InChI
InChI=1S/C12H9NO2/c14-12(15)11-3-1-9(2-4-11)10-5-7-13-8-6-10/h1-8H,(H,14,15)
Names and Synonyms
- 4-(4-Pyridyl)Benzoic Acid Synonym
- Benzoic acid, 4-(4-pyridinyl)- Synonym
- Benzoic acid, p-4-pyridyl- Synonym
- 4-(4-Pyridinyl)benzoic acid Synonym
- 4-(4-Pyridyl)benzoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 199.21 g/mol | CAS Common Chemistry |
| 199.209 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=1C=CC(=CC1)C=2C=CN=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H9NO2/c14-12(15)11-3-1-9(2-4-11)10-5-7-13-8-6-10/h1-8H,(H,14,15) | CAS Common Chemistry |
| InChI Key | InChIKey=DZLGZIGLHCRIMF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | >330 °C (decomp) @ Solvent: Pyridine | CAS Common Chemistry |
| Name | 4-(4-Pyridyl)benzoic 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 |
| 49.66 Ų | chempirical lib | |
| LogP | 2.4468000000000005 | RDKit |
| 2.4468 | RDKit | |
| Molar Refractivity | 56.63230000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 199.063328528 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 = 199.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H9NO2.
