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6-Bromobenzo[B]Thiophene-2-Carboxylic Acid
CAS: 19075-58-2 | C9H5BrO2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
19075-58-2
Molecular Formula:
C9H5BrO2S
Molecular Mass:
257.11 g/mol
Names and Synonyms:
6-Bromobenzo[B]Thiophene-2-Carboxylic Acid
Benzo[b]thiophene-2-carboxylic acid, 6-bromo-
6-Bromobenzo[b]thiophene-2-carboxylic acid
6-Bromobenzothiophene-2-carboxylic acid
6-Bromo-1-benzothiophene-2-carboxylic acid
Benzo[b]thiophene-6-carboxylic acid, 2-(bromocarbonyl)-
Identifiers:
SMILES:
O=C(O)c1cc2ccc(Br)cc2s1
InChI:
InChI=1S/C9H5BrO2S/c10-6-2-1-5-3-8(9(11)12)13-7(5)4-6/h1-4H,(H,11,12)
Key Properties
Melting Point
267 °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 | 257.11 g/mol | CAS Common Chemistry |
| 257.10799999999995 g/mol | RDKit | |
| 255.9193625 g/mol | RDKit | |
| 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 | RDKit |
