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2,4,6-Tribromotoluene
CAS: 6320-40-7 | C7H5Br3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6320-40-7
Molecular Formula:
C7H5Br3
Molecular Mass:
328.83 g/mol
Names and Synonyms:
2,4,6-Tribromotoluene
1,3,5-Tribromo-2-methylbenzene
Benzene, 1,3,5-tribromo-2-methyl-
Toluene, 2,4,6-tribromo-
2,4,6-Tribromotoluene
NSC 31887
Identifiers:
SMILES:
Cc1c(Br)cc(Br)cc1Br
InChI:
InChI=1S/C7H5Br3/c1-4-6(9)2-5(8)3-7(4)10/h2-3H,1H3
Key Properties
Boiling Point
290 °C
CAS Common Chemistry
Melting Point
70 °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 | 328.83 g/mol | CAS Common Chemistry |
| 328.829 g/mol | RDKit | |
| 325.79413646 g/mol | RDKit | |
| Name | 2,4,6-Tribromotoluene | CAS Common Chemistry |
| Boiling Point | 290 °C | CAS Common Chemistry |
| Canonical SMILES | BrC=1C=C(Br)C(=C(Br)C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H5Br3/c1-4-6(9)2-5(8)3-7(4)10/h2-3H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BFRIZWKDNUHPHL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 70 °C | CAS Common Chemistry |
| Heavy Atom Count | 10 | 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 | 4.282520000000001 | RDKit |
| Molar Refractivity | 54.27900000000001 | RDKit |
