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Molecule
Benzo[B]Thiophene-2-Carboxylic Acid
CAS: 6314-28-9 · C9H6O2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6314-28-9
- Molecular Formula
- C9H6O2S
- Molecular Mass
- 178.21 g/mol
Identifiers
CAS Registry Number
6314-28-9
SMILES
O=C(O)c1cc2ccccc2s1
InChI Key
DYSJMQABFPKAQM-UHFFFAOYSA-N
InChI
InChI=1S/C9H6O2S/c10-9(11)8-5-6-3-1-2-4-7(6)12-8/h1-5H,(H,10,11)
Names and Synonyms
- Benzo[B]Thiophene-2-Carboxylic Acid Common Name
- BL 5583 Synonym
- Benzo[b]thiophene-2-carboxylic acid Synonym
- Thionaphthene-2-carboxylic acid Synonym
- Benzothiofuran-2-carboxylic acid Synonym
- Benzothiophene-2-carboxylic acid Synonym
- 2-Carboxybenzothiophene Synonym
- 2-Benzo[b]thiophenecarboxylic acid Synonym
- NSC 112990 Synonym
- NSC 40258 Synonym
- 1-Benzothiophene-2-carboxylic acid Synonym
- Thianaphthene-2-carboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 178.21 g/mol | CAS Common Chemistry |
| 178.212 g/mol | RDKit | |
| 178.205 g/mol | chempirical lib | |
| 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 |
| 2.5995 | RDKit | |
| Molar Refractivity | 48.78430000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 178.008850432 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
100
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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.
External Resources
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MW = 178.21 g/mol. Edit any field — others recompute live.
