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5-(4-Chlorophenyl)-2-Thiophenecarboxaldehyde
CAS: 38401-71-7 | C11H7ClOS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
38401-71-7
Molecular Formula:
C11H7ClOS
Molecular Mass:
222.70 g/mol
Names and Synonyms:
5-(4-Chlorophenyl)-2-Thiophenecarboxaldehyde
2-Thiophenecarboxaldehyde, 5-(4-chlorophenyl)-
5-(4-Chlorophenyl)-2-thiophenecarboxaldehyde
5-(p-Chlorophenyl)-2-thiophenecarboxaldehyde
Identifiers:
SMILES:
O=Cc1ccc(-c2ccc(Cl)cc2)s1
InChI:
InChI=1S/C11H7ClOS/c12-9-3-1-8(2-4-9)11-6-5-10(7-13)14-11/h1-7H
Key Properties
Melting Point
88-89 °C @ Solvent: Ethanol, Dimethylformamide
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 222.70 g/mol | CAS Common Chemistry |
| 222.696 g/mol | RDKit | |
| 221.990613524 g/mol | RDKit | |
| Canonical SMILES | O=CC=1SC(=CC1)C=2C=CC(Cl)=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C11H7ClOS/c12-9-3-1-8(2-4-9)11-6-5-10(7-13)14-11/h1-7H | CAS Common Chemistry |
| InChI Key | InChIKey=JFAKPLYPDADDKE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 88-89 °C @ Solvent: Ethanol, Dimethylformamide | CAS Common Chemistry |
| Name | 5-(4-Chlorophenyl)-2-thiophenecarboxaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 3.881000000000001 | RDKit |
| Molar Refractivity | 60.152500000000025 | RDKit |
