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1,3,5-Tribromo-2,4,6-Trimethylbenzene
CAS: 608-72-0 | C9H9Br3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
608-72-0
Molecular Formula:
C9H9Br3
Molecular Mass:
356.88 g/mol
Names and Synonyms:
1,3,5-Tribromo-2,4,6-Trimethylbenzene
Benzene, 1,3,5-tribromo-2,4,6-trimethyl-
Mesitylene, 2,4,6-tribromo-
1,3,5-Tribromo-2,4,6-trimethylbenzene
2,4,6-Tribromomesitylene
ar-Tribromomesitylene
1,3,5-Tribromotrimethylbenzene
NSC 97124
1,3,5-Trisbromomesitylene
Identifiers:
SMILES:
Cc1c(Br)c(C)c(Br)c(C)c1Br
InChI:
InChI=1S/C9H9Br3/c1-4-7(10)5(2)9(12)6(3)8(4)11/h1-3H3
Key Properties
Melting Point
222 °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 | 356.88 g/mol | CAS Common Chemistry |
| 356.88300000000004 g/mol | RDKit | |
| 353.825436588 g/mol | RDKit | |
| Canonical SMILES | BrC=1C(=C(Br)C(=C(Br)C1C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H9Br3/c1-4-7(10)5(2)9(12)6(3)8(4)11/h1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LTSSSVHTLGQZAQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 222 °C | CAS Common Chemistry |
| Name | 1,3,5-Tribromo-2,4,6-trimethylbenzene | 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 | 4.899360000000002 | RDKit |
| Molar Refractivity | 63.753000000000014 | RDKit |
