Back to Search
Molecule
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
Identifiers
CAS Registry Number
306934-99-6
SMILES
CCOC(=O)c1c(-c2ccc(Br)cc2)csc1N
InChI Key
SEWFWRCESBYGFS-UHFFFAOYSA-N
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
Names and Synonyms
- 2-Amino-4-(4-Bromophenyl)Thiophene-3-Carboxylic Acid Ethyl Ester Synonym
- 3-Thiophenecarboxylic acid, 2-amino-4-(4-bromophenyl)-, ethyl ester Synonym
- 2-Amino-4-(4-bromophenyl)thiophene-3-carboxylic acid ethyl ester Synonym
- Ethyl 2-amino-4-(4-bromophenyl)thiophene-3-carboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 326.22 g/mol | CAS Common Chemistry |
| 326.21500000000003 g/mol | RDKit | |
| 326.215 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 |
| 3.9365 | RDKit | |
| Molar Refractivity | 77.82390000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1538 | RDKit |
| Exact Mass | 324.97721172400003 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 326.22 g/mol. Edit any field — others recompute live.
