Back to Search
Methyl 3-(4-Chlorophenyl)-2-Propenoate
CAS: 7560-44-3 | C10H9ClO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
7560-44-3
Molecular Formula:
C10H9ClO2
Molecular Mass:
196.63 g/mol
Names and Synonyms:
Methyl 3-(4-Chlorophenyl)-2-Propenoate
2-Propenoic acid, 3-(4-chlorophenyl)-, methyl ester
Cinnamic acid, p-chloro-, methyl ester
Methyl 3-(4-chlorophenyl)-2-propenoate
Methyl p-chlorocinnamate
Methyl 4-chlorocinnamate
4-Chlorocinnamic acid methyl ester
3-(4-Chlorophenyl)-2-propenoic acid methyl ester
NSC 155559
Methyl 3-(4-chlorophenyl)acrylate
3-(4-Chlorophenyl)acrylic acid methyl ester
Methyl 3-(4-chlorophenyl)propenoate
Identifiers:
SMILES:
COC(=O)C=Cc1ccc(Cl)cc1
InChI:
InChI=1S/C10H9ClO2/c1-13-10(12)7-4-8-2-5-9(11)6-3-8/h2-7H,1H3
Key Properties
Melting Point
76-76.5 °C @ Solvent: Methanol, Water
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 | 196.63 g/mol | CAS Common Chemistry |
| 196.63299999999998 g/mol | RDKit | |
| 196.029107208 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C=CC1=CC=C(Cl)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H9ClO2/c1-13-10(12)7-4-8-2-5-9(11)6-3-8/h2-7H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IIBXQGYKZKOORG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 76-76.5 °C @ Solvent: Methanol, Water | CAS Common Chemistry |
| Name | Methyl 3-(4-chlorophenyl)-2-propenoate | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 2.5262000000000002 | RDKit |
| Molar Refractivity | 52.502000000000024 | RDKit |
