Back to Search
Molecule
Mesityl Bromide
CAS: 576-83-0 · C9H11Br
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 576-83-0
- Molecular Formula
- C9H11Br
- Molecular Mass
- 199.09 g/mol
Identifiers
CAS Registry Number
576-83-0
SMILES
Cc1cc(C)c(Br)c(C)c1
InChI Key
RRTLQRYOJOSPEA-UHFFFAOYSA-N
InChI
InChI=1S/C9H11Br/c1-6-4-7(2)9(10)8(3)5-6/h4-5H,1-3H3
Names and Synonyms
- Mesityl Bromide Common Name
- Benzene, 2-bromo-1,3,5-trimethyl- Synonym
- Mesitylene, 2-bromo- Synonym
- 2-Bromo-1,3,5-trimethylbenzene Synonym
- 2-Bromomesitylene Synonym
- Mesityl bromide Synonym
- 2,4,6-Trimethylbromobenzene Synonym
- 2,4,6-Trimethylphenyl bromide Synonym
- 1-Bromo-2,4,6-trimethylbenzene Synonym
- 1-Bromomesitylene Synonym
- NSC 8064 Synonym
- 2,4,6-Trimethyl-1-bromobenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 199.09 g/mol | CAS Common Chemistry |
| 199.091 g/mol | RDKit | |
| Density | 1.32 g/cm³ | CAS Common Chemistry |
| 1.3220 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Mesityl_bromide | CAS Common Chemistry |
| Boiling Point | 225 °C | CAS Common Chemistry |
| Canonical SMILES | BrC=1C(=CC(=CC1C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H11Br/c1-6-4-7(2)9(10)8(3)5-6/h4-5H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RRTLQRYOJOSPEA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -1 °C | CAS Common Chemistry |
| Name | Mesityl bromide | 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 | 3.374360000000002 | RDKit |
| 3.3744 | RDKit | |
| 3.2 | chempirical lib | |
| Molar Refractivity | 48.35300000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 198.004412452 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 199.09 g/mol; density = 1.320 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H11Br.
