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Molecule
1,3-Bis(Dibromomethyl)Benzene
CAS: 36323-28-1 · C8H6Br4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 36323-28-1
- Molecular Formula
- C8H6Br4
- Molecular Mass
- 421.75 g/mol
Identifiers
CAS Registry Number
36323-28-1
SMILES
BrC(Br)c1cccc(C(Br)Br)c1
InChI Key
ZMCUKNMLHBAGMS-UHFFFAOYSA-N
InChI
InChI=1S/C8H6Br4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4,7-8H
Names and Synonyms
- 1,3-Bis(Dibromomethyl)Benzene Systematic Name
- Benzene, 1,3-bis(dibromomethyl)- Synonym
- m-Xylene, α,α,α′,α′-tetrabromo- Synonym
- 1,3-Bis(dibromomethyl)benzene Synonym
- α,α,α′,α′-Tetrabromo-m-xylene Synonym
- NSC 76079 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 | |
| Canonical SMILES | BrC(Br)C1=CC=CC(=C1)C(Br)Br | CAS Common Chemistry |
| InChI | InChI=1S/C8H6Br4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4,7-8H | CAS Common Chemistry |
| InChI Key | InChIKey=ZMCUKNMLHBAGMS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 107 °C | CAS Common Chemistry |
| Name | 1,3-Bis(dibromomethyl)benzene | 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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4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
100
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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.
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.
