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Molecule
P-Phenylenediacrylic Acid
CAS: 16323-43-6 · C12H10O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 16323-43-6
- Molecular Formula
- C12H10O4
- Molecular Mass
- 218.21 g/mol
Identifiers
CAS Registry Number
16323-43-6
SMILES
O=C(O)C=Cc1ccc(C=CC(=O)O)cc1
InChI Key
AAFXQFIGKBLKMC-UHFFFAOYSA-N
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)
Names and Synonyms
- P-Phenylenediacrylic Acid Synonym
- 2-Propenoic acid, 3,3′-(1,4-phenylene)bis- Synonym
- p-Benzenediacrylic acid Synonym
- 3,3′-(1,4-Phenylene)bis[2-propenoic acid] Synonym
- p-Phenylenediacrylic acid Synonym
- p-Phenylenebis[acrylic acid] Synonym
- 1,4-Phenylenediacrylic acid Synonym
- NSC 133919 Synonym
- 1,4-Benzenediacrylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 218.21 g/mol | CAS Common Chemistry |
| 218.208 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 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 218.0579088 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 218.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H10O4.
