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Methyl 5-Bromobenzo[B]Thiophene-2-Carboxylate
CAS: 7312-11-0 | C10H7BrO2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
7312-11-0
Molecular Formula:
C10H7BrO2S
Molecular Mass:
271.14 g/mol
Names and Synonyms:
Methyl 5-Bromobenzo[B]Thiophene-2-Carboxylate
Benzo[b]thiophene-2-carboxylic acid, 5-bromo-, methyl ester
5-Bromobenzothiophene-2-carboxylic acid methyl ester
Methyl 5-bromobenzo[b]thiophen-2-carboxylate
Methyl 5-bromobenzo[b]thiophene-2-carboxylate
5-Bromobenzo[b]thiophene-2-carboxylic acid methyl ester
Identifiers:
SMILES:
COC(=O)c1cc2cc(Br)ccc2s1
InChI:
InChI=1S/C10H7BrO2S/c1-13-10(12)9-5-6-4-7(11)2-3-8(6)14-9/h2-5H,1H3
Key Properties
Melting Point
97-98 °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 | 271.14 g/mol | CAS Common Chemistry |
| 271.135 g/mol | RDKit | |
| 269.93501256400003 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C=1SC=2C=CC(Br)=CC2C1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H7BrO2S/c1-13-10(12)9-5-6-4-7(11)2-3-8(6)14-9/h2-5H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XDYVZHUZZZKQOS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 97-98 °C | CAS Common Chemistry |
| Name | Methyl 5-bromobenzo[b]thiophene-2-carboxylate | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 3.450400000000001 | RDKit |
| Molar Refractivity | 60.86450000000002 | RDKit |
