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2-Chlorocinnamic Acid
CAS: 3752-25-8 | C9H7ClO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3752-25-8
Molecular Formula:
C9H7ClO2
Molecular Mass:
182.61 g/mol
Names and Synonyms:
2-Chlorocinnamic Acid
2-Propenoic acid, 3-(2-chlorophenyl)-
Cinnamic acid, o-chloro-
3-(2-Chlorophenyl)-2-propenoic acid
2-Chlorocinnamic acid
o-Chlorocinnamic acid
3-(2-Chlorophenyl)propenoic acid
NSC 4792
3-(2-Chlorophenyl)acrylic acid
Identifiers:
SMILES:
O=C(O)C=Cc1ccccc1Cl
InChI:
InChI=1S/C9H7ClO2/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6H,(H,11,12)
Key Properties
Melting Point
205 °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 | 182.61 g/mol | CAS Common Chemistry |
| 182.606 g/mol | RDKit | |
| 182.013457144 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=CC=1C=CC=CC1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C9H7ClO2/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6H,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=KJRRTHHNKJBVBO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 205 °C | CAS Common Chemistry |
| Name | 2-Chlorocinnamic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 2.437800000000001 | RDKit |
| Molar Refractivity | 48.12180000000002 | RDKit |
