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Methyl 3-(4-Formylphenyl)-2-Propenoate
CAS: 7560-50-1 | C11H10O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
7560-50-1
Molecular Formula:
C11H10O3
Molecular Mass:
190.20 g/mol
Names and Synonyms:
Methyl 3-(4-Formylphenyl)-2-Propenoate
2-Propenoic acid, 3-(4-formylphenyl)-, methyl ester
Cinnamic acid, p-formyl-, methyl ester
Methyl 3-(4-formylphenyl)-2-propenoate
Methyl p-formylcinnamate
Methyl 4-formylcinnamate
3-(4-Formylphenyl)acrylic acid methyl ester
Methyl 3-(4-formylphenyl)acrylate
Identifiers:
SMILES:
COC(=O)C=Cc1ccc(C=O)cc1
InChI:
InChI=1S/C11H10O3/c1-14-11(13)7-6-9-2-4-10(8-12)5-3-9/h2-8H,1H3
Key Properties
Melting Point
79-81 °C
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 | 190.20 g/mol | CAS Common Chemistry |
| 190.19799999999998 g/mol | RDKit | |
| 190.06299418 g/mol | RDKit | |
| Canonical SMILES | O=CC1=CC=C(C=CC(=O)OC)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C11H10O3/c1-14-11(13)7-6-9-2-4-10(8-12)5-3-9/h2-8H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KVXMLLMZXPRPNG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 79-81 °C | CAS Common Chemistry |
| Name | Methyl 3-(4-formylphenyl)-2-propenoate | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
| LogP | 1.6853 | RDKit |
| Molar Refractivity | 52.87950000000002 | RDKit |
