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Molecule
2,5-Dibromo-3-Methylthiophene
CAS: 13191-36-1 · C5H4Br2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13191-36-1
- Molecular Formula
- C5H4Br2S
- Molecular Mass
- 255.96 g/mol
Identifiers
CAS Registry Number
13191-36-1
SMILES
Cc1cc(Br)sc1Br
InChI Key
IHFXZROPBCBLLG-UHFFFAOYSA-N
InChI
InChI=1S/C5H4Br2S/c1-3-2-4(6)8-5(3)7/h2H,1H3
Names and Synonyms
- 2,5-Dibromo-3-Methylthiophene Systematic Name
- Thiophene, 2,5-dibromo-3-methyl- Synonym
- 2,5-Dibromo-3-methylthiophene Synonym
- 3-Methyl-2,5-dibromothiophene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 255.96 g/mol | CAS Common Chemistry |
| 255.96200000000002 g/mol | RDKit | |
| 255.962 g/mol | RDKit | |
| 257.848 g/mol | chempirical lib | |
| Density | 1.97 g/cm³ | CAS Common Chemistry |
| 1.972 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | BrC=1SC(Br)=C(C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H4Br2S/c1-3-2-4(6)8-5(3)7/h2H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IHFXZROPBCBLLG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 130-132 °C | CAS Common Chemistry |
| Name | 2,5-Dibromo-3-methylthiophene | 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 | 3.5815200000000003 | RDKit |
| 3.5815 | RDKit | |
| Molar Refractivity | 44.456 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 253.840045328 g/mol | RDKit |
| Boiling Point | 55 °C @ 2 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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100
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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 = 255.96 g/mol; density = 1.970 g/mL. Edit any field — others recompute live.
