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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
Names and Synonyms:
2-Bromo-5-Nitrothiophene
Thiophene, 2-bromo-5-nitro-
2-Bromo-5-nitrothiophene
2-Nitro-5-bromothiophene
5-Bromo-2-nitrothiophene
NSC 511505
Identifiers:
SMILES:
O=[N+]([O-])c1ccc(Br)s1
InChI:
InChI=1S/C4H2BrNO2S/c5-3-1-2-4(9-3)6(7)8/h1-2H
Key Properties
Boiling Point
235-237 °C
CAS Common Chemistry
Melting Point
45-46 °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 | 208.04 g/mol | CAS Common Chemistry |
| 208.036 g/mol | RDKit | |
| 206.898961404 g/mol | RDKit | |
| 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 | RDKit |
