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Molecule
Tetrabromo-O-Xylene
CAS: 13209-15-9 · C8H6Br4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13209-15-9
- Molecular Formula
- C8H6Br4
- Molecular Mass
- 421.75 g/mol
Identifiers
CAS Registry Number
13209-15-9
SMILES
BrC(Br)c1ccccc1C(Br)Br
InChI Key
LNAOKZKISWEZNY-UHFFFAOYSA-N
InChI
InChI=1S/C8H6Br4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4,7-8H
Names and Synonyms
- Tetrabromo-O-Xylene Common Name
- Benzene, 1,2-bis(dibromomethyl)- Synonym
- o-Xylene, α,α,α′,α′-tetrabromo- Synonym
- 1,2-Bis(dibromomethyl)benzene Synonym
- α,α,α′,α′-Tetrabromo-o-xylene Synonym
- NSC 38607 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 421.75 g/mol | CAS Common Chemistry |
| 421.752 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Tetrabromo-o-xylene | CAS Common Chemistry |
| Canonical SMILES | BrC(Br)C=1C=CC=CC1C(Br)Br | CAS Common Chemistry |
| InChI | InChI=1S/C8H6Br4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4,7-8H | CAS Common Chemistry |
| InChI Key | InChIKey=LNAOKZKISWEZNY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 115-116 °C @ Solvent: Chloroform | CAS Common Chemistry |
| Name | α,α,α′,α′-Tetrabromo-o-xylene | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 5.263400000000002 | RDKit |
| 5.2634 | RDKit | |
| 5.08 | chempirical lib | |
| Molar Refractivity | 67.63200000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 417.720298592 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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200 ppm
180
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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.
External Resources
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MW = 421.75 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H6Br4.
