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Molecule
Tetrabromothiophene
CAS: 3958-03-0 · C4Br4S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3958-03-0
- Molecular Formula
- C4Br4S
- Molecular Mass
- 399.73 g/mol
Identifiers
CAS Registry Number
3958-03-0
SMILES
Brc1sc(Br)c(Br)c1Br
InChI Key
AVPWUAFYDNQGNZ-UHFFFAOYSA-N
InChI
InChI=1S/C4Br4S/c5-1-2(6)4(8)9-3(1)7
Names and Synonyms
- Tetrabromothiophene Synonym
- Thiophene, 2,3,4,5-tetrabromo- Synonym
- Thiophene, tetrabromo- Synonym
- 2,3,4,5-Tetrabromothiophene Synonym
- Tetrabromothiophene Synonym
- NSC 65427 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 399.73 g/mol | CAS Common Chemistry |
| 399.72700000000003 g/mol | RDKit | |
| 399.727 g/mol | RDKit | |
| 401.613 g/mol | chempirical lib | |
| 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 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 395.64541940000004 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 = 399.73 g/mol. Edit any field — others recompute live.
