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Mesityl Bromide
CAS: 576-83-0 | C9H11Br
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
576-83-0
Molecular Formula:
C9H11Br
Molecular Mass:
199.09 g/mol
Names and Synonyms:
Mesityl Bromide
Benzene, 2-bromo-1,3,5-trimethyl-
Mesitylene, 2-bromo-
2-Bromo-1,3,5-trimethylbenzene
2-Bromomesitylene
Mesityl bromide
2,4,6-Trimethylbromobenzene
2,4,6-Trimethylphenyl bromide
1-Bromo-2,4,6-trimethylbenzene
1-Bromomesitylene
NSC 8064
2,4,6-Trimethyl-1-bromobenzene
Identifiers:
SMILES:
Cc1cc(C)c(Br)c(C)c1
InChI:
InChI=1S/C9H11Br/c1-6-4-7(2)9(10)8(3)5-6/h4-5H,1-3H3
Key Properties
Boiling Point
225 °C
CAS Common Chemistry
Melting Point
-1 °C
CAS Common Chemistry
Density
1.32 g/cm³
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 | 199.09 g/mol | CAS Common Chemistry |
| 199.091 g/mol | RDKit | |
| 198.004412452 g/mol | RDKit | |
| Density | 1.32 g/cm³ | CAS Common Chemistry |
| 1.3220 g/cm3 @ Temp: 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 |
| Molar Refractivity | 48.35300000000003 | RDKit |
