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Molecule
1,3-Dibromobenzene
CAS: 108-36-1 · C6H4Br2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 108-36-1
- Molecular Formula
- C6H4Br2
- Molecular Mass
- 235.91 g/mol
Identifiers
CAS Registry Number
108-36-1
SMILES
Brc1cccc(Br)c1
InChI Key
JSRLURSZEMLAFO-UHFFFAOYSA-N
InChI
InChI=1S/C6H4Br2/c7-5-2-1-3-6(8)4-5/h1-4H
Names and Synonyms
- 1,3-Dibromobenzene Systematic Name
- Benzene, 1,3-dibromo- Synonym
- Benzene, m-dibromo- Synonym
- 1,3-Dibromobenzene Synonym
- m-Dibromobenzene Synonym
- 1-Bromo-3-bromobenzene 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 | 1.95 g/cm³ | CAS Common Chemistry |
| 1.9523 g/cm3 @ 20.4 °C | CAS Common Chemistry | |
| Boiling Point | 218 °C | CAS Common Chemistry |
| Canonical SMILES | BrC1=CC=CC(Br)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H4Br2/c7-5-2-1-3-6(8)4-5/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=JSRLURSZEMLAFO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -7 °C | CAS Common Chemistry |
| Name | 1,3-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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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
100
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40
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 = 235.91 g/mol; density = 1.950 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H4Br2.
