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Molecule
1,3,5-Tribromo-2,4,6-Trimethylbenzene
CAS: 608-72-0 · C9H9Br3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 608-72-0
- Molecular Formula
- C9H9Br3
- Molecular Mass
- 356.88 g/mol
Identifiers
CAS Registry Number
608-72-0
SMILES
Cc1c(Br)c(C)c(Br)c(C)c1Br
InChI Key
LTSSSVHTLGQZAQ-UHFFFAOYSA-N
InChI
InChI=1S/C9H9Br3/c1-4-7(10)5(2)9(12)6(3)8(4)11/h1-3H3
Names and Synonyms
- 1,3,5-Tribromo-2,4,6-Trimethylbenzene Systematic Name
- Benzene, 1,3,5-tribromo-2,4,6-trimethyl- Synonym
- Mesitylene, 2,4,6-tribromo- Synonym
- 1,3,5-Tribromo-2,4,6-trimethylbenzene Synonym
- 2,4,6-Tribromomesitylene Synonym
- ar-Tribromomesitylene Synonym
- 1,3,5-Tribromotrimethylbenzene Synonym
- NSC 97124 Synonym
- 1,3,5-Trisbromomesitylene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 356.88 g/mol | CAS Common Chemistry |
| 356.88300000000004 g/mol | RDKit | |
| 356.883 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 |
| 4.8994 | RDKit | |
| 4.71 | chempirical lib | |
| Molar Refractivity | 63.753000000000014 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 353.825436588 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 356.88 g/mol. Edit any field — others recompute live.
