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Molecule
2-Bromo-1,4-Dichlorobenzene
CAS: 1435-50-3 · C6H3BrCl2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1435-50-3
- Molecular Formula
- C6H3BrCl2
- Molecular Mass
- 225.90 g/mol
Identifiers
CAS Registry Number
1435-50-3
SMILES
Clc1ccc(Cl)c(Br)c1
InChI Key
OVXVQBCRONSPDC-UHFFFAOYSA-N
InChI
InChI=1S/C6H3BrCl2/c7-5-3-4(8)1-2-6(5)9/h1-3H
Names and Synonyms
- 2-Bromo-1,4-Dichlorobenzene Systematic Name
- Benzene, 2-bromo-1,4-dichloro- Synonym
- 2-Bromo-1,4-dichlorobenzene Synonym
- 1-Bromo-2,5-dichlorobenzene Synonym
- 2,5-Dichlorobromobenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 225.90 g/mol | CAS Common Chemistry |
| 225.9 g/mol | RDKit | |
| 225.894 g/mol | chempirical lib | |
| Boiling Point | 226 °C | CAS Common Chemistry |
| Canonical SMILES | ClC1=CC=C(Cl)C(Br)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H3BrCl2/c7-5-3-4(8)1-2-6(5)9/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=OVXVQBCRONSPDC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 35 °C | CAS Common Chemistry |
| Name | 2-Bromo-1,4-dichlorobenzene | CAS Common Chemistry |
| Heavy Atom Count | 9 | 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 | 3.7559000000000005 | RDKit |
| 3.7559 | RDKit | |
| Molar Refractivity | 44.162000000000006 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 223.879517556 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 225.90 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H3BrCl2.
