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2,3-Dibromothiophene
CAS: 3140-93-0 | C4H2Br2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3140-93-0
Molecular Formula:
C4H2Br2S
Molecular Mass:
241.94 g/mol
Names and Synonyms:
2,3-Dibromothiophene
Thiophene, 2,3-dibromo-
2,3-Dibromothiophene
NSC 99003
Identifiers:
SMILES:
Brc1ccsc1Br
InChI:
InChI=1S/C4H2Br2S/c5-3-1-2-7-4(3)6/h1-2H
Key Properties
Boiling Point
218.5 °C
CAS Common Chemistry
Melting Point
-17.5 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 241.94 g/mol | CAS Common Chemistry |
| 241.93499999999997 g/mol | RDKit | |
| 239.824395264 g/mol | RDKit | |
| Boiling Point | 218.5 °C | CAS Common Chemistry |
| Canonical SMILES | BrC=1SC=CC1Br | CAS Common Chemistry |
| InChI | InChI=1S/C4H2Br2S/c5-3-1-2-7-4(3)6/h1-2H | CAS Common Chemistry |
| InChI Key | InChIKey=ATRJNSFQBYKFSM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -17.5 °C | CAS Common Chemistry |
| Name | 2,3-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 |
| Molar Refractivity | 39.719 | RDKit |
