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Molecule
3-(2,6-Dichlorophenyl)-2-Propenoic Acid
CAS: 5345-89-1 · C9H6Cl2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5345-89-1
- Molecular Formula
- C9H6Cl2O2
- Molecular Mass
- 217.05 g/mol
Identifiers
CAS Registry Number
5345-89-1
SMILES
O=C(O)C=Cc1c(Cl)cccc1Cl
InChI Key
OIPVGRCXMFBNAN-UHFFFAOYSA-N
InChI
InChI=1S/C9H6Cl2O2/c10-7-2-1-3-8(11)6(7)4-5-9(12)13/h1-5H,(H,12,13)
Names and Synonyms
- 3-(2,6-Dichlorophenyl)-2-Propenoic Acid Synonym
- 2-Propenoic acid, 3-(2,6-dichlorophenyl)- Synonym
- Cinnamic acid, 2,6-dichloro- Synonym
- 3-(2,6-Dichlorophenyl)-2-propenoic acid Synonym
- 2,6-Dichlorocinnamic acid Synonym
- NSC 1762 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 217.05 g/mol | CAS Common Chemistry |
| 217.05100000000002 g/mol | RDKit | |
| 217.051 g/mol | RDKit | |
| 217.045 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C=CC=1C(Cl)=CC=CC1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C9H6Cl2O2/c10-7-2-1-3-8(11)6(7)4-5-9(12)13/h1-5H,(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=OIPVGRCXMFBNAN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 192-193 °C | CAS Common Chemistry |
| Name | 3-(2,6-Dichlorophenyl)-2-propenoic acid | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 3.0912000000000015 | RDKit |
| 3.0912 | RDKit | |
| Molar Refractivity | 53.13180000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 215.974484792 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
140
120
100
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60
40
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 = 217.05 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H6Cl2O2.
