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2,5-Dibromo-3-Methylthiophene
CAS: 13191-36-1 | C5H4Br2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13191-36-1
Molecular Formula:
C5H4Br2S
Molecular Mass:
255.96 g/mol
Names and Synonyms:
2,5-Dibromo-3-Methylthiophene
Thiophene, 2,5-dibromo-3-methyl-
2,5-Dibromo-3-methylthiophene
3-Methyl-2,5-dibromothiophene
Identifiers:
SMILES:
Cc1cc(Br)sc1Br
InChI:
InChI=1S/C5H4Br2S/c1-3-2-4(6)8-5(3)7/h2H,1H3
Key Properties
Boiling Point
55 °C @ Press: 2 Torr
CAS Common Chemistry
Melting Point
130-132 °C
CAS Common Chemistry
Density
1.97 g/cm³
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 | 255.96 g/mol | CAS Common Chemistry |
| 255.96200000000002 g/mol | RDKit | |
| 253.840045328 g/mol | RDKit | |
| Density | 1.97 g/cm³ | CAS Common Chemistry |
| 1.972 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 55 °C @ Press: 2 Torr | 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 |
| Molar Refractivity | 44.456 | RDKit |
