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Benzo[B]Thiophene-3-Carboxaldehyde
CAS: 5381-20-4 | C9H6OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5381-20-4
Molecular Formula:
C9H6OS
Molecular Mass:
162.21 g/mol
Names and Synonyms:
Benzo[B]Thiophene-3-Carboxaldehyde
Benzo[b]thiophene-3-carboxaldehyde
3-Formylbenzo[b]thiophene
3-Thianaphthenecarboxaldehyde
3-Benzothiophenecarboxaldehyde
Benzo[b]thiophene-3-aldehyde
1-Benzothiophene-3-carboxaldehyde
NSC 18872
Thianaphtene-3-carboxaldehyde
3-Formylbenzothiophene
1-Benzothiophene-3-carbaldehyde
Identifiers:
SMILES:
O=Cc1csc2ccccc12
InChI:
InChI=1S/C9H6OS/c10-5-7-6-11-9-4-2-1-3-8(7)9/h1-6H
Key Properties
Boiling Point
149-150 °C @ Press: 10 Torr
CAS Common Chemistry
Melting Point
58 °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 | 162.21 g/mol | CAS Common Chemistry |
| 162.213 g/mol | RDKit | |
| 162.013935812 g/mol | RDKit | |
| Boiling Point | 149-150 °C @ Press: 10 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 47.21250000000002 | RDKit |
