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Molecule
2,3,5-Tribromothiophene
CAS: 3141-24-0 · C4HBr3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 3141-24-0
- Molecular Formula
- C4HBr3S
- Molecular Mass
- 320.83 g/mol
Identifiers
CAS Registry Number
3141-24-0
SMILES
Brc1cc(Br)c(Br)s1
InChI Key
SKDNDSLDRLEELJ-UHFFFAOYSA-N
InChI
InChI=1S/C4HBr3S/c5-2-1-3(6)8-4(2)7/h1H
Names and Synonyms
- 2,3,5-Tribromothiophene Synonym
- Thiophene, 2,3,5-tribromo- Synonym
- 2,3,5-Tribromothiophene Synonym
- NSC 263503 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 320.83 g/mol | CAS Common Chemistry |
| 320.831 g/mol | RDKit | |
| 320.824 g/mol | chempirical lib | |
| Boiling Point | 260 °C | CAS Common Chemistry |
| Canonical SMILES | BrC=1SC(Br)=C(Br)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C4HBr3S/c5-2-1-3(6)8-4(2)7/h1H | CAS Common Chemistry |
| InChI Key | InChIKey=SKDNDSLDRLEELJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 29 °C | CAS Common Chemistry |
| Name | 2,3,5-Tribromothiophene | CAS Common Chemistry |
| Heavy Atom Count | 8 | 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 | 4.0356 | RDKit |
| 3.72 | chempirical lib | |
| Molar Refractivity | 47.419000000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 317.73490733200003 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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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 = 320.83 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4HBr3S.
