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1,4-Dibromo-2,3,5,6-Tetramethylbenzene
CAS: 1646-54-4 | C10H12Br2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1646-54-4
Molecular Formula:
C10H12Br2
Molecular Mass:
292.01 g/mol
Names and Synonyms:
1,4-Dibromo-2,3,5,6-Tetramethylbenzene
Benzene, 1,4-dibromo-2,3,5,6-tetramethyl-
1,4-Dibromo-2,3,5,6-tetramethylbenzene
1,4-Dibromotetramethylbenzene
Dibromodurene
3,6-Dibromodurene
3,6-Dibromo-1,2,4,5-tetramethylbenzene
NSC 87886
Identifiers:
SMILES:
Cc1c(C)c(Br)c(C)c(C)c1Br
InChI:
InChI=1S/C10H12Br2/c1-5-6(2)10(12)8(4)7(3)9(5)11/h1-4H3
Key Properties
Melting Point
199-200 °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 | 292.01 g/mol | CAS Common Chemistry |
| 292.014 g/mol | RDKit | |
| 289.930574584 g/mol | RDKit | |
| Canonical SMILES | BrC=1C(=C(C(Br)=C(C1C)C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H12Br2/c1-5-6(2)10(12)8(4)7(3)9(5)11/h1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IEWAQZBDJDWANM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 199-200 °C | CAS Common Chemistry |
| Name | 1,4-Dibromo-2,3,5,6-tetramethylbenzene | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 4.445280000000003 | RDKit |
| Molar Refractivity | 60.79000000000002 | RDKit |
