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2-Amino-4-(4-Bromophenyl)Thiophene-3-Carboxylic Acid Ethyl Ester
CAS: 306934-99-6 | C13H12BrNO2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
306934-99-6
Molecular Formula:
C13H12BrNO2S
Molecular Mass:
326.22 g/mol
Names and Synonyms:
2-Amino-4-(4-Bromophenyl)Thiophene-3-Carboxylic Acid Ethyl Ester
3-Thiophenecarboxylic acid, 2-amino-4-(4-bromophenyl)-, ethyl ester
2-Amino-4-(4-bromophenyl)thiophene-3-carboxylic acid ethyl ester
Ethyl 2-amino-4-(4-bromophenyl)thiophene-3-carboxylate
Identifiers:
SMILES:
CCOC(=O)c1c(-c2ccc(Br)cc2)csc1N
InChI:
InChI=1S/C13H12BrNO2S/c1-2-17-13(16)11-10(7-18-12(11)15)8-3-5-9(14)6-4-8/h3-7H,2,15H2,1H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 326.22 g/mol | CAS Common Chemistry |
| 326.21500000000003 g/mol | RDKit | |
| 324.97721172400003 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC)C1=C(SC=C1C=2C=CC(Br)=CC2)N | CAS Common Chemistry |
| InChI | InChI=1S/C13H12BrNO2S/c1-2-17-13(16)11-10(7-18-12(11)15)8-3-5-9(14)6-4-8/h3-7H,2,15H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SEWFWRCESBYGFS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Amino-4-(4-bromophenyl)thiophene-3-carboxylic acid ethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 52.32 Ų | RDKit |
| LogP | 3.9365000000000023 | RDKit |
| Molar Refractivity | 77.82390000000004 | RDKit |
