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1,3-Dibromobenzene
CAS: 108-36-1 | C6H4Br2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
108-36-1
Molecular Formula:
C6H4Br2
Molecular Mass:
235.91 g/mol
Names and Synonyms:
1,3-Dibromobenzene
Benzene, 1,3-dibromo-
Benzene, m-dibromo-
1,3-Dibromobenzene
m-Dibromobenzene
1-Bromo-3-bromobenzene
Identifiers:
SMILES:
Brc1cccc(Br)c1
InChI:
InChI=1S/C6H4Br2/c7-5-2-1-3-6(8)4-5/h1-4H
Key Properties
Boiling Point
218 °C
CAS Common Chemistry
Melting Point
-7 °C
CAS Common Chemistry
Density
1.95 g/cm³
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 235.91 g/mol | CAS Common Chemistry |
| 235.90599999999998 g/mol | RDKit | |
| 233.867974328 g/mol | RDKit | |
| Density | 1.95 g/cm³ | CAS Common Chemistry |
| 1.9523 g/cm3 @ Temp: 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 |
| Molar Refractivity | 41.842000000000006 | RDKit |
