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Molecule
6-Bromobenzo[B]Thiophene-2-Carboxylic Acid
CAS: 19075-58-2 · C9H5BrO2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 19075-58-2
- Molecular Formula
- C9H5BrO2S
- Molecular Mass
- 257.11 g/mol
Identifiers
CAS Registry Number
19075-58-2
SMILES
O=C(O)c1cc2ccc(Br)cc2s1
InChI Key
CKBBSFOOIOHLPC-UHFFFAOYSA-N
InChI
InChI=1S/C9H5BrO2S/c10-6-2-1-5-3-8(9(11)12)13-7(5)4-6/h1-4H,(H,11,12)
Names and Synonyms
- 6-Bromobenzo[B]Thiophene-2-Carboxylic Acid Systematic Name
- Benzo[b]thiophene-2-carboxylic acid, 6-bromo- Synonym
- 6-Bromobenzo[b]thiophene-2-carboxylic acid Synonym
- 6-Bromobenzothiophene-2-carboxylic acid Synonym
- 6-Bromo-1-benzothiophene-2-carboxylic acid Synonym
- Benzo[b]thiophene-6-carboxylic acid, 2-(bromocarbonyl)- Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 257.11 g/mol | CAS Common Chemistry |
| 257.10799999999995 g/mol | RDKit | |
| 257.108 g/mol | RDKit | |
| 257.101 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C=1SC=2C=C(Br)C=CC2C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H5BrO2S/c10-6-2-1-5-3-8(9(11)12)13-7(5)4-6/h1-4H,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=CKBBSFOOIOHLPC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 267 °C | CAS Common Chemistry |
| Name | 6-Bromobenzo[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 | 3.362 | RDKit |
| Molar Refractivity | 56.48430000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 255.9193625 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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 = 257.11 g/mol. Edit any field — others recompute live.
