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3-(3-Pyridinyl)-2-Propenoic Acid
CAS: 1126-74-5 | C8H7NO2
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
1126-74-5
Molecular Formula:
C8H7NO2
Molecular Mass:
149.15 g/mol
Names and Synonyms:
3-(3-Pyridinyl)-2-Propenoic Acid
2-Propenoic acid, 3-(3-pyridinyl)-
3-Pyridineacrylic acid
3-(3-Pyridinyl)-2-propenoic acid
β-(3-Pyridyl)-acrylic acid
ω-(3-Pyridyl)acrylic acid
Pyridyl-3-acrylic acid
3-(3-Pyridyl)-2-propenoic acid
3-(3-Pyridyl)acrylic acid
3-(3′-Pyridyl)acrylic acid
3-(Pyridin-3-yl)acrylic acid
3-(Pyridin-3-yl)-2-propenoic acid
Identifiers:
SMILES:
O=C(O)C=Cc1cccnc1
InChI:
InChI=1S/C8H7NO2/c10-8(11)4-3-7-2-1-5-9-6-7/h1-6H,(H,10,11)
Key Properties
Melting Point
233 °C @ Solvent: Ethanol
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 | 149.15 g/mol | CAS Common Chemistry |
| 149.14899999999997 g/mol | RDKit | |
| 149.047678464 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=CC=1C=NC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H7NO2/c10-8(11)4-3-7-2-1-5-9-6-7/h1-6H,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=VUVORVXMOLQFMO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 233 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | 3-(3-Pyridinyl)-2-propenoic acid | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 50.19 Ų | RDKit |
| LogP | 1.1794 | RDKit |
| Molar Refractivity | 40.90680000000002 | RDKit |
