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Molecule
1,4-Dibromobenzene
CAS: 106-37-6 · C6H4Br2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 106-37-6
- Molecular Formula
- C6H4Br2
- Molecular Mass
- 235.91 g/mol
Identifiers
CAS Registry Number
106-37-6
SMILES
Brc1ccc(Br)cc1
InChI Key
SWJPEBQEEAHIGZ-UHFFFAOYSA-N
InChI
InChI=1S/C6H4Br2/c7-5-1-2-6(8)4-3-5/h1-4H
Names and Synonyms
- 1,4-Dibromobenzene Synonym
- Benzene, 1,4-dibromo- Synonym
- Benzene, p-dibromo- Synonym
- 1,4-Dibromobenzene Synonym
- p-Dibromobenzene Synonym
- p-Bromophenyl bromide Synonym
- para-Dibromobenzene Synonym
- p-Phenylene dibromide Synonym
- NSC 33942 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 235.91 g/mol | CAS Common Chemistry |
| 235.90599999999998 g/mol | RDKit | |
| 235.906 g/mol | RDKit | |
| Density | 0.96 g/cm³ | CAS Common Chemistry |
| 0.9641 g/cm3 @ 99.6 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/1,4-Dibromobenzene | CAS Common Chemistry |
| Boiling Point | 220.40 °C | CAS Common Chemistry |
| Canonical SMILES | BrC1=CC=C(Br)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H4Br2/c7-5-1-2-6(8)4-3-5/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=SWJPEBQEEAHIGZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 87.3 °C | CAS Common Chemistry |
| Name | 1,4-Dibromobenzene | CAS Common Chemistry |
| Heavy Atom Count | 8 | 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 | 3.2116000000000007 | RDKit |
| 3.2116 | RDKit | |
| Molar Refractivity | 41.842000000000006 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 233.867974328 g/mol | RDKit |
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 |
|---|
200 ppm
180
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20
0 ppm
| 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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Quick conversion
MW = 235.91 g/mol; density = 0.960 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H4Br2.
