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Molecule
2-Bromo-5-Nitrothiophene
CAS: 13195-50-1 · C4H2BrNO2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 13195-50-1
- Molecular Formula
- C4H2BrNO2S
- Molecular Mass
- 208.04 g/mol
Identifiers
CAS Registry Number
13195-50-1
SMILES
O=[N+]([O-])c1ccc(Br)s1
InChI Key
ZPNFMDYBAQDFDY-UHFFFAOYSA-N
InChI
InChI=1S/C4H2BrNO2S/c5-3-1-2-4(9-3)6(7)8/h1-2H
Names and Synonyms
- 2-Bromo-5-Nitrothiophene Systematic Name
- Thiophene, 2-bromo-5-nitro- Synonym
- 2-Bromo-5-nitrothiophene Synonym
- 2-Nitro-5-bromothiophene Synonym
- 5-Bromo-2-nitrothiophene Synonym
- NSC 511505 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 208.04 g/mol | CAS Common Chemistry |
| 208.036 g/mol | RDKit | |
| 208.029 g/mol | chempirical lib | |
| Boiling Point | 235-237 °C | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)C=1SC(Br)=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C4H2BrNO2S/c5-3-1-2-4(9-3)6(7)8/h1-2H | CAS Common Chemistry |
| InChI Key | InChIKey=ZPNFMDYBAQDFDY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 45-46 °C | CAS Common Chemistry |
| Name | 2-Bromo-5-nitrothiophene | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 43.14 Ų | RDKit |
| LogP | 2.4188 | RDKit |
| Molar Refractivity | 38.67340000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 206.898961404 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
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MW = 208.04 g/mol. Edit any field — others recompute live.
