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Molecule
2,3,5-Tribromo-4-Methylthiophene
CAS: 67869-13-0 · C5H3Br3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 67869-13-0
- Molecular Formula
- C5H3Br3S
- Molecular Mass
- 334.86 g/mol
Identifiers
CAS Registry Number
67869-13-0
SMILES
Cc1c(Br)sc(Br)c1Br
InChI Key
DTLNXOZXOZCNMX-UHFFFAOYSA-N
InChI
InChI=1S/C5H3Br3S/c1-2-3(6)5(8)9-4(2)7/h1H3
Names and Synonyms
- 2,3,5-Tribromo-4-Methylthiophene Synonym
- Thiophene, 2,3,5-tribromo-4-methyl- Synonym
- 2,3,5-Tribromo-4-methylthiophene Synonym
- 3-Methyl-2,4,5-tribromothiophene Synonym
- 2,4,5-Tribromo-3-methylthiophene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 334.86 g/mol | CAS Common Chemistry |
| 334.85799999999995 g/mol | RDKit | |
| 334.858 g/mol | RDKit | |
| 336.744 g/mol | chempirical lib | |
| Canonical SMILES | BrC=1SC(Br)=C(C1Br)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H3Br3S/c1-2-3(6)5(8)9-4(2)7/h1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DTLNXOZXOZCNMX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,3,5-Tribromo-4-methylthiophene | 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 | 4.34402 | RDKit |
| 4.344 | RDKit | |
| Molar Refractivity | 52.156000000000006 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 331.75055739600003 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
100
80
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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.
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MW = 334.86 g/mol. Edit any field — others recompute live.
