Back to Search
2-Methylbenzothiophene
CAS: 1195-14-8 | C9H8S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1195-14-8
Molecular Formula:
C9H8S
Molecular Weight:
148.22999999999996 g/mol
Names and Synonyms:
2-Methylbenzothiophene
NSC 18869
2-Methylthianaphthene
2-Methyl-1-benzothiophene
2-Methylbenzothiophene
2-Methylbenzo[b]thiophene
Benzo[b]thiophene, 2-methyl-
Identifiers:
SMILES:
Cc1cc2ccccc2s1
InChI:
InChI=1S/C9H8S/c1-7-6-8-4-2-3-5-9(8)10-7/h2-6H,1H3
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 148.22999999999996 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 148.034671256 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 2 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 0.0 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 3.2097200000000017 | RDKit |
| molecular_mass | 148.23 g/mol | Legacy Database |
| density | 1.27 g/cm³ | Legacy Database |
| cas-boiling-point | 105-108 °C @ Press: 10 Torr None | Legacy Database |
| cas-canonical-smile | S1C=2C=CC=CC2C=C1C None | Legacy Database |
| cas-density | 1.27 g/cm3 None | Legacy Database |
| cas-inchi | InChI=1S/C9H8S/c1-7-6-8-4-2-3-5-9(8)10-7/h2-6H,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=BLZKSRBAQDZAIX-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 262 °C None | Legacy Database |
| cas-name | 2-Methylbenzothiophene None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 46.562000000000026 | RDKit |
