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Molecule
Methyl 3-(4-Chlorophenyl)-2-Propenoate
CAS: 7560-44-3 · C10H9ClO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 7560-44-3
- Molecular Formula
- C10H9ClO2
- Molecular Mass
- 196.63 g/mol
Identifiers
CAS Registry Number
7560-44-3
SMILES
COC(=O)C=Cc1ccc(Cl)cc1
InChI Key
IIBXQGYKZKOORG-UHFFFAOYSA-N
InChI
InChI=1S/C10H9ClO2/c1-13-10(12)7-4-8-2-5-9(11)6-3-8/h2-7H,1H3
Names and Synonyms
- Methyl 3-(4-Chlorophenyl)-2-Propenoate Common Name
- 2-Propenoic acid, 3-(4-chlorophenyl)-, methyl ester Synonym
- Cinnamic acid, p-chloro-, methyl ester Synonym
- Methyl 3-(4-chlorophenyl)-2-propenoate Synonym
- Methyl p-chlorocinnamate Synonym
- Methyl 4-chlorocinnamate Synonym
- 4-Chlorocinnamic acid methyl ester Synonym
- 3-(4-Chlorophenyl)-2-propenoic acid methyl ester Synonym
- NSC 155559 Synonym
- Methyl 3-(4-chlorophenyl)acrylate Synonym
- 3-(4-Chlorophenyl)acrylic acid methyl ester Synonym
- Methyl 3-(4-chlorophenyl)propenoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 196.63 g/mol | CAS Common Chemistry |
| 196.63299999999998 g/mol | RDKit | |
| 196.633 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 |
| 2.5262 | RDKit | |
| Molar Refractivity | 52.502000000000024 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1 | RDKit |
| Exact Mass | 196.029107208 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
140
120
100
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 196.63 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H9ClO2.
