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Molecule
Xylylene Dibromide
CAS: 91-13-4 · C8H8Br2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 91-13-4
- Molecular Formula
- C8H8Br2
- Molecular Mass
- 263.96 g/mol
Identifiers
CAS Registry Number
91-13-4
SMILES
BrCc1ccccc1CBr
InChI Key
KGKAYWMGPDWLQZ-UHFFFAOYSA-N
InChI
InChI=1S/C8H8Br2/c9-5-7-3-1-2-4-8(7)6-10/h1-4H,5-6H2
Names and Synonyms
- Xylylene Dibromide Synonym
- Benzene, 1,2-bis(bromomethyl)- Synonym
- o-Xylene, α,α′-dibromo- Synonym
- 1,2-Bis(bromomethyl)benzene Synonym
- α,α′-Dibromo-o-xylene Synonym
- o-Xylylene dibromide Synonym
- α,α′-Dibromo-o-xylol Synonym
- o-Bis(bromomethyl)benzene Synonym
- 1,2-Di(bromomethyl)benzene Synonym
- o-(Bromomethyl)benzyl bromide Synonym
- o-Di(bromomethyl)benzene Synonym
- 2-(Bromomethyl)benzyl bromide Synonym
- α,α′-Dibromo-1,2-xylene Synonym
- NSC 3986 Synonym
- o-α,α′-Dibromoxylene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 263.96 g/mol | CAS Common Chemistry |
| Wikipedia Url | https://en.wikipedia.org/wiki/Xylylene_dibromide | CAS Common Chemistry |
| Canonical SMILES | BrCC=1C=CC=CC1CBr | CAS Common Chemistry |
| InChI | InChI=1S/C8H8Br2/c9-5-7-3-1-2-4-8(7)6-10/h1-4H,5-6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=KGKAYWMGPDWLQZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 95 °C | CAS Common Chemistry |
| Name | 1,2-Bis(bromomethyl)benzene | CAS Common Chemistry |
| Heavy Atom Count | 10 | 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 | 3.4764000000000017 | RDKit |
| 3.4764 | RDKit | |
| 3.57 | chempirical lib | |
| Molar Refractivity | 51.70400000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 261.899274456 g/mol | RDKit |
| Boiling Point | 140 °C @ 20 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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140
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20
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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 = 263.96 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H8Br2.
