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Molecule
2,5-Dibromo-P-Xylene
CAS: 1074-24-4 · C8H8Br2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1074-24-4
- Molecular Formula
- C8H8Br2
- Molecular Mass
- 263.96 g/mol
Identifiers
CAS Registry Number
1074-24-4
SMILES
Cc1cc(Br)c(C)cc1Br
InChI Key
QENIALCDPFDFHX-UHFFFAOYSA-N
InChI
InChI=1S/C8H8Br2/c1-5-3-8(10)6(2)4-7(5)9/h3-4H,1-2H3
Names and Synonyms
- 2,5-Dibromo-P-Xylene Systematic Name
- Benzene, 1,4-dibromo-2,5-dimethyl- Synonym
- p-Xylene, 2,5-dibromo- Synonym
- 1,4-Dibromo-2,5-dimethylbenzene Synonym
- 2,5-Dimethyl-1,4-dibromobenzene Synonym
- 2,5-Dibromo-p-xylene Synonym
- 2,5-Dibromo-1,4-dimethylbenzene Synonym
- 2,5-Dibromo-1,4-xylene Synonym
- NSC 106321 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 263.96 g/mol | CAS Common Chemistry |
| 263.96000000000004 g/mol | RDKit | |
| Canonical SMILES | BrC=1C=C(C(Br)=CC1C)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H8Br2/c1-5-3-8(10)6(2)4-7(5)9/h3-4H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QENIALCDPFDFHX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 73.5-74.0 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | 2,5-Dibromo-p-xylene | 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 | 3.8284400000000014 | RDKit |
| 3.8284 | RDKit | |
| 3.57 | chempirical lib | |
| Molar Refractivity | 51.31600000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 261.899274456 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 263.96 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H8Br2.
