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Molecule
3-Bromo-1,2,4,5-Tetramethylbenzene
CAS: 1646-53-3 · C10H13Br
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1646-53-3
- Molecular Formula
- C10H13Br
- Molecular Mass
- 213.12 g/mol
Identifiers
CAS Registry Number
1646-53-3
SMILES
Cc1cc(C)c(C)c(Br)c1C
InChI Key
WJKBPTLQJXKEHC-UHFFFAOYSA-N
InChI
InChI=1S/C10H13Br/c1-6-5-7(2)9(4)10(11)8(6)3/h5H,1-4H3
Names and Synonyms
- 3-Bromo-1,2,4,5-Tetramethylbenzene Systematic Name
- Benzene, 3-bromo-1,2,4,5-tetramethyl- Synonym
- Durene, bromo- Synonym
- 3-Bromo-1,2,4,5-tetramethylbenzene Synonym
- Bromodurene Synonym
- 3-Bromodurene Synonym
- 1-Bromo-2,3,5,6-tetramethylbenzene Synonym
- 2,3,5,6-Tetramethylbromobenzene Synonym
- Duryl bromide Synonym
- NSC 87881 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 213.12 g/mol | CAS Common Chemistry |
| 213.118 g/mol | RDKit | |
| Canonical SMILES | BrC=1C(=C(C=C(C1C)C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H13Br/c1-6-5-7(2)9(4)10(11)8(6)3/h5H,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WJKBPTLQJXKEHC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 60-61 °C | CAS Common Chemistry |
| Name | 3-Bromo-1,2,4,5-tetramethylbenzene | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | 3.682780000000003 | RDKit |
| 3.6828 | RDKit | |
| 3.59 | chempirical lib | |
| Molar Refractivity | 53.090000000000025 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 212.020062516 g/mol | RDKit |
| Boiling Point | 111-113 °C @ 6 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
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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 = 213.12 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H13Br.
