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Molecule
2,4,6-Tribromotoluene
CAS: 6320-40-7 · C7H5Br3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6320-40-7
- Molecular Formula
- C7H5Br3
- Molecular Mass
- 328.83 g/mol
Identifiers
CAS Registry Number
6320-40-7
SMILES
Cc1c(Br)cc(Br)cc1Br
InChI Key
BFRIZWKDNUHPHL-UHFFFAOYSA-N
InChI
InChI=1S/C7H5Br3/c1-4-6(9)2-5(8)3-7(4)10/h2-3H,1H3
Names and Synonyms
- 2,4,6-Tribromotoluene Systematic Name
- 1,3,5-Tribromo-2-methylbenzene Synonym
- Benzene, 1,3,5-tribromo-2-methyl- Synonym
- Toluene, 2,4,6-tribromo- Synonym
- 2,4,6-Tribromotoluene Synonym
- NSC 31887 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 328.83 g/mol | CAS Common Chemistry |
| 328.829 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 |
| 4.2825 | RDKit | |
| 3.93 | chempirical lib | |
| Molar Refractivity | 54.27900000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 325.79413646 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
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MW = 328.83 g/mol. Edit any field — others recompute live.
