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Molecule
Benzo[B]Thiophene-3-Carboxaldehyde
CAS: 5381-20-4 · C9H6OS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5381-20-4
- Molecular Formula
- C9H6OS
- Molecular Mass
- 162.21 g/mol
Identifiers
CAS Registry Number
5381-20-4
SMILES
O=Cc1csc2ccccc12
InChI Key
WDJLPQCBTBZTRH-UHFFFAOYSA-N
InChI
InChI=1S/C9H6OS/c10-5-7-6-11-9-4-2-1-3-8(7)9/h1-6H
Names and Synonyms
- Benzo[B]Thiophene-3-Carboxaldehyde Synonym
- Benzo[b]thiophene-3-carboxaldehyde Synonym
- 3-Formylbenzo[b]thiophene Synonym
- 3-Thianaphthenecarboxaldehyde Synonym
- 3-Benzothiophenecarboxaldehyde Synonym
- Benzo[b]thiophene-3-aldehyde Synonym
- 1-Benzothiophene-3-carboxaldehyde Synonym
- NSC 18872 Synonym
- Thianaphtene-3-carboxaldehyde Synonym
- 3-Formylbenzothiophene Synonym
- 1-Benzothiophene-3-carbaldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 162.21 g/mol | CAS Common Chemistry |
| 162.213 g/mol | RDKit | |
| Canonical SMILES | O=CC1=CSC=2C=CC=CC21 | CAS Common Chemistry |
| InChI | InChI=1S/C9H6OS/c10-5-7-6-11-9-4-2-1-3-8(7)9/h1-6H | CAS Common Chemistry |
| InChI Key | InChIKey=WDJLPQCBTBZTRH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 58 °C | CAS Common Chemistry |
| Name | Benzo[b]thiophene-3-carboxaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 2.713800000000001 | RDKit |
| 2.7138 | RDKit | |
| Molar Refractivity | 47.21250000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 162.013935812 g/mol | RDKit |
| Boiling Point | 149-150 °C @ 10 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
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 = 162.21 g/mol. Edit any field — others recompute live.
