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6-Bromobenzo[B]Thiophene
CAS: 17347-32-9 | C8H5BrS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
17347-32-9
Molecular Formula:
C8H5BrS
Molecular Mass:
213.10 g/mol
Names and Synonyms:
6-Bromobenzo[B]Thiophene
Benzo[b]thiophene, 6-bromo-
6-Bromobenzo[b]thiophene
6-Bromobenzothiophene
6-Bromo-1-benzothiophene
Identifiers:
SMILES:
Brc1ccc2ccsc2c1
InChI:
InChI=1S/C8H5BrS/c9-7-2-1-6-3-4-10-8(6)5-7/h1-5H
Key Properties
Boiling Point
139-140 °C @ Press: 30 Torr
CAS Common Chemistry
Melting Point
56 °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 | 213.10 g/mol | CAS Common Chemistry |
| 213.099 g/mol | RDKit | |
| 211.92953326 g/mol | RDKit | |
| Boiling Point | 139-140 °C @ Press: 30 Torr | CAS Common Chemistry |
| Canonical SMILES | BrC=1C=CC=2C=CSC2C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H5BrS/c9-7-2-1-6-3-4-10-8(6)5-7/h1-5H | CAS Common Chemistry |
| InChI Key | InChIKey=OQIMJOXSDVGEBU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 56 °C | CAS Common Chemistry |
| Name | 6-Bromobenzo[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 | 3.663800000000001 | RDKit |
| Molar Refractivity | 49.52500000000001 | RDKit |
