Back to Search
Molecule
2,5-Dibromothiophene
CAS: 3141-27-3 · C4H2Br2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 3141-27-3
- Molecular Formula
- C4H2Br2S
- Molecular Mass
- 241.94 g/mol
Identifiers
CAS Registry Number
3141-27-3
SMILES
Brc1ccc(Br)s1
InChI Key
KBVDUUXRXJTAJC-UHFFFAOYSA-N
InChI
InChI=1S/C4H2Br2S/c5-3-1-2-4(6)7-3/h1-2H
Names and Synonyms
- 2,5-Dibromothiophene Synonym
- Thiophene, 2,5-dibromo- Synonym
- 2,5-Dibromothiophene Synonym
- NSC 4488 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 241.94 g/mol | CAS Common Chemistry |
| 241.93499999999997 g/mol | RDKit | |
| 241.935 g/mol | RDKit | |
| 241.928 g/mol | chempirical lib | |
| Density | 2.15 g/cm³ | CAS Common Chemistry |
| 2.148 g/cm3 @ 21 °C | CAS Common Chemistry | |
| Boiling Point | 210.3 °C | CAS Common Chemistry |
| Canonical SMILES | BrC=1SC(Br)=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C4H2Br2S/c5-3-1-2-4(6)7-3/h1-2H | CAS Common Chemistry |
| InChI Key | InChIKey=KBVDUUXRXJTAJC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -6 °C | CAS Common Chemistry |
| Name | 2,5-Dibromothiophene | CAS Common Chemistry |
| Heavy Atom Count | 7 | 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 | 3.2731000000000003 | RDKit |
| 3.2731 | RDKit | |
| 2.96 | chempirical lib | |
| Molar Refractivity | 39.719 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 239.824395264 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
Convert
Quick conversion
MW = 241.94 g/mol; density = 2.150 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H2Br2S.
