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2,5-Dibromotoluene
CAS: 615-59-8 | C7H6Br2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
615-59-8
Molecular Formula:
C7H6Br2
Molecular Mass:
249.93 g/mol
Names and Synonyms:
2,5-Dibromotoluene
Benzene, 1,4-dibromo-2-methyl-
Toluene, 2,5-dibromo-
1,4-Dibromo-2-methylbenzene
2,5-Dibromotoluene
NSC 6222
3,6-Dibromotoluene
1,4-Dibromotoluene
Identifiers:
SMILES:
Cc1cc(Br)ccc1Br
InChI:
InChI=1S/C7H6Br2/c1-5-4-6(8)2-3-7(5)9/h2-4H,1H3
Key Properties
Boiling Point
236 °C
CAS Common Chemistry
Melting Point
5.6 °C
CAS Common Chemistry
Density
1.82 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 | 249.93 g/mol | CAS Common Chemistry |
| 249.93300000000002 g/mol | RDKit | |
| 247.883624392 g/mol | RDKit | |
| Density | 1.82 g/cm³ | CAS Common Chemistry |
| 1.8154 g/cm3 @ Temp: 25 °C | CAS Common Chemistry | |
| Boiling Point | 236 °C | CAS Common Chemistry |
| Canonical SMILES | BrC1=CC=C(Br)C(=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H6Br2/c1-5-4-6(8)2-3-7(5)9/h2-4H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QKEZTJYRBHOKHH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 5.6 °C | CAS Common Chemistry |
| Name | 2,5-Dibromotoluene | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.5200200000000006 | RDKit |
| Molar Refractivity | 46.579000000000015 | RDKit |
