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Molecule
1,3,5-Tris(Bromomethyl)-2,4,6-Trimethylbenzene
CAS: 21988-87-4 · C12H15Br3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 21988-87-4
- Molecular Formula
- C12H15Br3
- Molecular Mass
- 398.96 g/mol
Identifiers
CAS Registry Number
21988-87-4
SMILES
Cc1c(CBr)c(C)c(CBr)c(C)c1CBr
InChI Key
BHIFXIATEXVOQA-UHFFFAOYSA-N
InChI
InChI=1S/C12H15Br3/c1-7-10(4-13)8(2)12(6-15)9(3)11(7)5-14/h4-6H2,1-3H3
Names and Synonyms
- 1,3,5-Tris(Bromomethyl)-2,4,6-Trimethylbenzene Systematic Name
- Benzene, 1,3,5-tris(bromomethyl)-2,4,6-trimethyl- Synonym
- 1,3,5-Tris(bromomethyl)-2,4,6-trimethylbenzene Synonym
- 2,4,6-Tri(bromomethyl)mesitylene Synonym
- Tris(bromomethyl)mesitylene Synonym
- 1,3,5-Tri(bromomethyl)-2,4,6-trimethylbenzene Synonym
- 2,4,6-Tris(bromomethyl)mesitylene Synonym
- 1,3,5-Tris(bromomethyl)mesitylene Synonym
- 2,4,6-Tris(bromomethyl)-1,3,5-trimethylbenzene Synonym
- 1,3,5-Tris(4-bromomethyl)-2,4,6-trimethylbenzene Synonym
- 1,3,5-Tris(bromoomethyl)-2,4,6-trimethylbenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 398.96 g/mol | CAS Common Chemistry |
| 398.9640000000001 g/mol | RDKit | |
| 398.964 g/mol | RDKit | |
| Canonical SMILES | BrCC=1C(=C(C(=C(C1C)CBr)C)CBr)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H15Br3/c1-7-10(4-13)8(2)12(6-15)9(3)11(7)5-14/h4-6H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BHIFXIATEXVOQA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 184-185 °C @ Solvent: 1,2-Dichloroethane | CAS Common Chemistry |
| Name | 1,3,5-Tris(bromomethyl)-2,4,6-trimethylbenzene | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 5.296560000000003 | RDKit |
| 5.2966 | RDKit | |
| Molar Refractivity | 78.54600000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 395.87238678 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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.
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MW = 398.96 g/mol. Edit any field — others recompute live.
