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2,3,5,6-Tetrabromo-P-Xylene
CAS: 23488-38-2 | C8H6Br4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
23488-38-2
Molecular Formula:
C8H6Br4
Molecular Mass:
421.75 g/mol
Names and Synonyms:
2,3,5,6-Tetrabromo-P-Xylene
Benzene, 1,2,4,5-tetrabromo-3,6-dimethyl-
p-Xylene, 2,3,5,6-tetrabromo-
1,2,4,5-Tetrabromo-3,6-dimethylbenzene
2,3,5,6-Tetrabromo-p-xylene
1,4-Dimethyltetrabromobenzene
2,3,5,6-Tetrabromo-1,4-dimethylbenzene
Identifiers:
SMILES:
Cc1c(Br)c(Br)c(C)c(Br)c1Br
InChI:
InChI=1S/C8H6Br4/c1-3-5(9)7(11)4(2)8(12)6(3)10/h1-2H3
Key Properties
Melting Point
246-248 °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 | 421.75 g/mol | CAS Common Chemistry |
| 421.752 g/mol | RDKit | |
| 417.720298592 g/mol | RDKit | |
| Canonical SMILES | BrC=1C(Br)=C(C(Br)=C(Br)C1C)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H6Br4/c1-3-5(9)7(11)4(2)8(12)6(3)10/h1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RXKOKVQKECXYOT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 246-248 °C | CAS Common Chemistry |
| Name | 2,3,5,6-Tetrabromo-p-xylene | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 5.353440000000002 | RDKit |
| Molar Refractivity | 66.71600000000001 | RDKit |
