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Molecule
2,4-Dibromo-1,3,5-Trimethylbenzene
CAS: 6942-99-0 · C9H10Br2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 6942-99-0
- Molecular Formula
- C9H10Br2
- Molecular Mass
- 277.99 g/mol
Identifiers
CAS Registry Number
6942-99-0
SMILES
Cc1cc(C)c(Br)c(C)c1Br
InChI Key
CIHJFEWFZJQTFE-UHFFFAOYSA-N
InChI
InChI=1S/C9H10Br2/c1-5-4-6(2)9(11)7(3)8(5)10/h4H,1-3H3
Names and Synonyms
- 2,4-Dibromo-1,3,5-Trimethylbenzene Systematic Name
- Benzene, 2,4-dibromo-1,3,5-trimethyl- Synonym
- Mesitylene, 2,4-dibromo- Synonym
- 2,4-Dibromo-1,3,5-trimethylbenzene Synonym
- 2,4-Dibromomesitylene Synonym
- NSC 51629 Synonym
- 1,3-Dibromo-2,4,6-trimethylbenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 277.99 g/mol | CAS Common Chemistry |
| 277.98699999999997 g/mol | RDKit | |
| 277.987 g/mol | RDKit | |
| Boiling Point | 285 °C | CAS Common Chemistry |
| Canonical SMILES | BrC1=C(C=C(C(Br)=C1C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H10Br2/c1-5-4-6(2)9(11)7(3)8(5)10/h4H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CIHJFEWFZJQTFE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 65.5 °C | CAS Common Chemistry |
| Name | 2,4-Dibromo-1,3,5-trimethylbenzene | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | 4.136860000000002 | RDKit |
| 4.1369 | RDKit | |
| 3.96 | chempirical lib | |
| Molar Refractivity | 56.053000000000026 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 275.91492452 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 |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 277.99 g/mol. Edit any field — others recompute live.
