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Tetrabromothiophene
CAS: 3958-03-0 | C4Br4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3958-03-0
Molecular Formula:
C4Br4S
Molecular Mass:
399.73 g/mol
Names and Synonyms:
Tetrabromothiophene
Thiophene, 2,3,4,5-tetrabromo-
Thiophene, tetrabromo-
2,3,4,5-Tetrabromothiophene
Tetrabromothiophene
NSC 65427
Identifiers:
SMILES:
Brc1sc(Br)c(Br)c1Br
InChI:
InChI=1S/C4Br4S/c5-1-2(6)4(8)9-3(1)7
Key Properties
Boiling Point
326 °C
CAS Common Chemistry
Melting Point
117.5 °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 | 399.73 g/mol | CAS Common Chemistry |
| 399.72700000000003 g/mol | RDKit | |
| 395.64541940000004 g/mol | RDKit | |
| Boiling Point | 326 °C | CAS Common Chemistry |
| Canonical SMILES | BrC=1SC(Br)=C(Br)C1Br | CAS Common Chemistry |
| InChI | InChI=1S/C4Br4S/c5-1-2(6)4(8)9-3(1)7 | CAS Common Chemistry |
| InChI Key | InChIKey=AVPWUAFYDNQGNZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 117.5 °C | CAS Common Chemistry |
| Name | Tetrabromothiophene | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 4.7981 | RDKit |
| Molar Refractivity | 55.119 | RDKit |
