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Molecule
1-Bromo-2,4,5-Trimethylbenzene
CAS: 5469-19-2 · C9H11Br
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5469-19-2
- Molecular Formula
- C9H11Br
- Molecular Mass
- 199.09 g/mol
Identifiers
CAS Registry Number
5469-19-2
SMILES
Cc1cc(C)c(Br)cc1C
InChI Key
SCZXFZRJDVZMJI-UHFFFAOYSA-N
InChI
InChI=1S/C9H11Br/c1-6-4-8(3)9(10)5-7(6)2/h4-5H,1-3H3
Names and Synonyms
- 1-Bromo-2,4,5-Trimethylbenzene Systematic Name
- Benzene, 1-bromo-2,4,5-trimethyl- Synonym
- 1-Bromo-2,4,5-trimethylbenzene Synonym
- 2,4,5-Trimethylbromobenzene Synonym
- 5-Bromopseudocumene Synonym
- 5-Bromo-1,2,4-trimethylbenzene Synonym
- NSC 26913 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 | |
| Boiling Point | 234 °C | CAS Common Chemistry |
| Canonical SMILES | BrC=1C=C(C(=CC1C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H11Br/c1-6-4-8(3)9(10)5-7(6)2/h4-5H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SCZXFZRJDVZMJI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 73 °C | CAS Common Chemistry |
| Name | 1-Bromo-2,4,5-trimethylbenzene | 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 | 48.35300000000002 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
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MW = 199.09 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H11Br.
