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Molecule
1,3-Bis(Bromomethyl)Benzene
CAS: 626-15-3 · C8H8Br2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 626-15-3
- Molecular Formula
- C8H8Br2
- Molecular Mass
- 263.96 g/mol
Identifiers
CAS Registry Number
626-15-3
SMILES
BrCc1cccc(CBr)c1
InChI Key
OXHOPZLBSSTTBU-UHFFFAOYSA-N
InChI
InChI=1S/C8H8Br2/c9-5-7-2-1-3-8(4-7)6-10/h1-4H,5-6H2
Names and Synonyms
- 1,3-Bis(Bromomethyl)Benzene Synonym
- Benzene, 1,3-bis(bromomethyl)- Synonym
- m-Xylene, α,α′-dibromo- Synonym
- 1,3-Bis(bromomethyl)benzene Synonym
- m-Xylylene dibromide Synonym
- α,α′-Dibromo-m-xylene Synonym
- m-Bis(bromomethyl)benzene Synonym
- m-(Bromomethyl)benzyl bromide Synonym
- α,α′-m-Xylene dibromide Synonym
- NSC 28040 Synonym
- α,α′-Dibromo-1,3-xylene Synonym
- 1,3-Dibromomethyl benzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 263.96 g/mol | CAS Common Chemistry |
| Canonical SMILES | BrCC1=CC=CC(=C1)CBr | CAS Common Chemistry |
| InChI | InChI=1S/C8H8Br2/c9-5-7-2-1-3-8(4-7)6-10/h1-4H,5-6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=OXHOPZLBSSTTBU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 77 °C | CAS Common Chemistry |
| Name | 1,3-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 | 158-160 °C @ 12 Torr | CAS Common Chemistry |
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.
