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Molecule
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
Identifiers
CAS Registry Number
38401-71-7
SMILES
O=Cc1ccc(-c2ccc(Cl)cc2)s1
InChI Key
JFAKPLYPDADDKE-UHFFFAOYSA-N
InChI
InChI=1S/C11H7ClOS/c12-9-3-1-8(2-4-9)11-6-5-10(7-13)14-11/h1-7H
Names and Synonyms
- 5-(4-Chlorophenyl)-2-Thiophenecarboxaldehyde Synonym
- 2-Thiophenecarboxaldehyde, 5-(4-chlorophenyl)- Synonym
- 5-(4-Chlorophenyl)-2-thiophenecarboxaldehyde Synonym
- 5-(p-Chlorophenyl)-2-thiophenecarboxaldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 222.70 g/mol | CAS Common Chemistry |
| 222.696 g/mol | RDKit | |
| 222.686 g/mol | chempirical lib | |
| 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 |
| 3.881 | RDKit | |
| Molar Refractivity | 60.152500000000025 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 221.990613524 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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120
100
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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.
External Resources
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MW = 222.70 g/mol. Edit any field — others recompute live.
