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3-Bromo-1,2,4,5-Tetramethylbenzene
CAS: 1646-53-3 | C10H13Br
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1646-53-3
Molecular Formula:
C10H13Br
Molecular Mass:
213.12 g/mol
Names and Synonyms:
3-Bromo-1,2,4,5-Tetramethylbenzene
Benzene, 3-bromo-1,2,4,5-tetramethyl-
Durene, bromo-
3-Bromo-1,2,4,5-tetramethylbenzene
Bromodurene
3-Bromodurene
1-Bromo-2,3,5,6-tetramethylbenzene
2,3,5,6-Tetramethylbromobenzene
Duryl bromide
NSC 87881
Identifiers:
SMILES:
Cc1cc(C)c(C)c(Br)c1C
InChI:
InChI=1S/C10H13Br/c1-6-5-7(2)9(4)10(11)8(6)3/h5H,1-4H3
Key Properties
Boiling Point
111-113 °C @ Press: 6 Torr
CAS Common Chemistry
Melting Point
60-61 °C
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 | 213.12 g/mol | CAS Common Chemistry |
| 213.118 g/mol | RDKit | |
| 212.020062516 g/mol | RDKit | |
| Boiling Point | 111-113 °C @ Press: 6 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 53.090000000000025 | RDKit |
