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P-Phenylenediacrylic Acid
CAS: 16323-43-6 | C12H10O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
16323-43-6
Molecular Formula:
C12H10O4
Molecular Mass:
218.21 g/mol
Names and Synonyms:
P-Phenylenediacrylic Acid
2-Propenoic acid, 3,3′-(1,4-phenylene)bis-
p-Benzenediacrylic acid
3,3′-(1,4-Phenylene)bis[2-propenoic acid]
p-Phenylenediacrylic acid
p-Phenylenebis[acrylic acid]
1,4-Phenylenediacrylic acid
NSC 133919
1,4-Benzenediacrylic acid
Identifiers:
SMILES:
O=C(O)C=Cc1ccc(C=CC(=O)O)cc1
InChI:
InChI=1S/C12H10O4/c13-11(14)7-5-9-1-2-10(4-3-9)6-8-12(15)16/h1-8H,(H,13,14)(H,15,16)
Key Properties
Melting Point
>360 °C (decomp) @ Solvent: Acetic acid
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 | 218.21 g/mol | CAS Common Chemistry |
| 218.208 g/mol | RDKit | |
| 218.0579088 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=CC1=CC=C(C=CC(=O)O)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C12H10O4/c13-11(14)7-5-9-1-2-10(4-3-9)6-8-12(15)16/h1-8H,(H,13,14)(H,15,16) | CAS Common Chemistry |
| InChI Key | InChIKey=AAFXQFIGKBLKMC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | >360 °C (decomp) @ Solvent: Acetic acid | CAS Common Chemistry |
| Name | p-Phenylenediacrylic acid | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 74.6 Ų | RDKit |
| LogP | 1.8822 | RDKit |
| Molar Refractivity | 59.78160000000002 | RDKit |
