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Benzo[B]Thiophene-2-Carboxylic Acid
CAS: 6314-28-9 | C9H6O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6314-28-9
Molecular Formula:
C9H6O2S
Molecular Mass:
178.21 g/mol
Names and Synonyms:
Benzo[B]Thiophene-2-Carboxylic Acid
BL 5583
Benzo[b]thiophene-2-carboxylic acid
Thionaphthene-2-carboxylic acid
Benzothiofuran-2-carboxylic acid
Benzothiophene-2-carboxylic acid
2-Carboxybenzothiophene
2-Benzo[b]thiophenecarboxylic acid
NSC 112990
NSC 40258
1-Benzothiophene-2-carboxylic acid
Thianaphthene-2-carboxylic acid
Identifiers:
SMILES:
O=C(O)c1cc2ccccc2s1
InChI:
InChI=1S/C9H6O2S/c10-9(11)8-5-6-3-1-2-4-7(6)12-8/h1-5H,(H,10,11)
Key Properties
Melting Point
114 °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 | 178.21 g/mol | CAS Common Chemistry |
| 178.212 g/mol | RDKit | |
| 178.008850432 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=1SC=2C=CC=CC2C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H6O2S/c10-9(11)8-5-6-3-1-2-4-7(6)12-8/h1-5H,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=DYSJMQABFPKAQM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 114 °C | CAS Common Chemistry |
| Name | Benzo[b]thiophene-2-carboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 2.599500000000001 | RDKit |
| Molar Refractivity | 48.78430000000002 | RDKit |
