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Molecule
1,4-Dibromo-2,3,5,6-Tetramethylbenzene
CAS: 1646-54-4 · C10H12Br2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1646-54-4
- Molecular Formula
- C10H12Br2
- Molecular Mass
- 292.01 g/mol
Identifiers
CAS Registry Number
1646-54-4
SMILES
Cc1c(C)c(Br)c(C)c(C)c1Br
InChI Key
IEWAQZBDJDWANM-UHFFFAOYSA-N
InChI
InChI=1S/C10H12Br2/c1-5-6(2)10(12)8(4)7(3)9(5)11/h1-4H3
Names and Synonyms
- 1,4-Dibromo-2,3,5,6-Tetramethylbenzene Systematic Name
- Benzene, 1,4-dibromo-2,3,5,6-tetramethyl- Synonym
- 1,4-Dibromo-2,3,5,6-tetramethylbenzene Synonym
- 1,4-Dibromotetramethylbenzene Synonym
- Dibromodurene Synonym
- 3,6-Dibromodurene Synonym
- 3,6-Dibromo-1,2,4,5-tetramethylbenzene Synonym
- NSC 87886 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 292.01 g/mol | CAS Common Chemistry |
| 292.014 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 |
| 4.4453 | RDKit | |
| 4.35 | chempirical lib | |
| Molar Refractivity | 60.79000000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 289.930574584 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
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MW = 292.01 g/mol. Edit any field — others recompute live.
