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4-Chlorobenzo[B]Thiophene
CAS: 66490-33-3 | C8H5ClS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
66490-33-3
Molecular Formula:
C8H5ClS
Molecular Mass:
168.65 g/mol
Names and Synonyms:
4-Chlorobenzo[B]Thiophene
Benzo[b]thiophene, 4-chloro-
4-Chlorobenzo[b]thiophene
4-Chlorobenzothiophene
Identifiers:
SMILES:
Clc1cccc2sccc12
InChI:
InChI=1S/C8H5ClS/c9-7-2-1-3-8-6(7)4-5-10-8/h1-5H
Key Properties
Boiling Point
0.8 °C @ Press: 155-165 Torr
CAS Common Chemistry
Melting Point
81-82 °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 | 168.65 g/mol | CAS Common Chemistry |
| 168.648 g/mol | RDKit | |
| 167.98004884 g/mol | RDKit | |
| Boiling Point | 0.8 °C @ Press: 155-165 Torr | CAS Common Chemistry |
| Canonical SMILES | ClC1=CC=CC=2SC=CC12 | CAS Common Chemistry |
| InChI | InChI=1S/C8H5ClS/c9-7-2-1-3-8-6(7)4-5-10-8/h1-5H | CAS Common Chemistry |
| InChI Key | InChIKey=YGYUMNQONHLLNC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 81-82 °C | CAS Common Chemistry |
| Name | 4-Chlorobenzo[b]thiophene | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.5547000000000013 | RDKit |
| Molar Refractivity | 46.83500000000001 | RDKit |
