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Molecule
5-Fluorobenzo[B]Thiophene-2-Carboxylic Acid
CAS: 70060-13-8 · C9H5FO2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 70060-13-8
- Molecular Formula
- C9H5FO2S
- Molecular Mass
- 196.20 g/mol
Identifiers
CAS Registry Number
70060-13-8
SMILES
O=C(O)c1cc2cc(F)ccc2s1
InChI Key
PLVPMOSTGNZKQQ-UHFFFAOYSA-N
InChI
InChI=1S/C9H5FO2S/c10-6-1-2-7-5(3-6)4-8(13-7)9(11)12/h1-4H,(H,11,12)
Names and Synonyms
- 5-Fluorobenzo[B]Thiophene-2-Carboxylic Acid Systematic Name
- Benzo[b]thiophene-2-carboxylic acid, 5-fluoro- Synonym
- 5-Fluorobenzo[b]thiophene-2-carboxylic acid Synonym
- 5-Fluorobenzothiophene-2-carboxylic acid Synonym
- 5-Fluoro-1-benzothiophene-2-carboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 196.20 g/mol | CAS Common Chemistry |
| 196.202 g/mol | RDKit | |
| 196.195 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C=1SC=2C=CC(F)=CC2C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H5FO2S/c10-6-1-2-7-5(3-6)4-8(13-7)9(11)12/h1-4H,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=PLVPMOSTGNZKQQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 229-230 °C (decomp) | CAS Common Chemistry |
| Name | 5-Fluorobenzo[b]thiophene-2-carboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 13 | 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 | 2.738600000000001 | RDKit |
| 2.7386 | RDKit | |
| Molar Refractivity | 48.74230000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 195.99942862 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 196.20 g/mol. Edit any field — others recompute live.
