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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
Names and Synonyms:
2,4-Dibromo-1,3,5-Trimethylbenzene
Benzene, 2,4-dibromo-1,3,5-trimethyl-
Mesitylene, 2,4-dibromo-
2,4-Dibromo-1,3,5-trimethylbenzene
2,4-Dibromomesitylene
NSC 51629
1,3-Dibromo-2,4,6-trimethylbenzene
Identifiers:
SMILES:
Cc1cc(C)c(Br)c(C)c1Br
InChI:
InChI=1S/C9H10Br2/c1-5-4-6(2)9(11)7(3)8(5)10/h4H,1-3H3
Key Properties
Boiling Point
285 °C
CAS Common Chemistry
Melting Point
65.5 °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 | 277.99 g/mol | CAS Common Chemistry |
| 277.98699999999997 g/mol | RDKit | |
| 275.91492452 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 |
| Molar Refractivity | 56.053000000000026 | RDKit |
