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Molecule
3-(4-Formylphenyl)-2-Propenoic Acid
CAS: 23359-08-2 · C10H8O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 23359-08-2
- Molecular Formula
- C10H8O3
- Molecular Mass
- 176.17 g/mol
Identifiers
CAS Registry Number
23359-08-2
SMILES
O=Cc1ccc(C=CC(=O)O)cc1
InChI Key
LBOUHDMYVURTMA-UHFFFAOYSA-N
InChI
InChI=1S/C10H8O3/c11-7-9-3-1-8(2-4-9)5-6-10(12)13/h1-7H,(H,12,13)
Names and Synonyms
- 3-(4-Formylphenyl)-2-Propenoic Acid Systematic Name
- 2-Propenoic acid, 3-(4-formylphenyl)- Synonym
- 3-(4-Formylphenyl)-2-propenoic acid Synonym
- p-Formylcinnamic acid Synonym
- 4-Formylcinnamic acid Synonym
- 3-(4-Formylphenyl)acrylic acid Synonym
- NSC 74480 Synonym
- Cinnamic acid, p-formyl- Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 176.17 g/mol | CAS Common Chemistry |
| 176.171 g/mol | RDKit | |
| Canonical SMILES | O=CC1=CC=C(C=CC(=O)O)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H8O3/c11-7-9-3-1-8(2-4-9)5-6-10(12)13/h1-7H,(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=LBOUHDMYVURTMA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | >250 °C | CAS Common Chemistry |
| Name | 3-(4-Formylphenyl)-2-propenoic acid | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 54.370000000000005 Ų | RDKit |
| 54.37 Ų | RDKit | |
| LogP | 1.5969000000000002 | RDKit |
| 1.5969 | RDKit | |
| Molar Refractivity | 48.49930000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 176.047344116 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 = 176.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H8O3.
