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1-Bromo-2,4-Dichlorobenzene
CAS: 1193-72-2 | C6H3BrCl2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1193-72-2
Molecular Formula:
C6H3BrCl2
Molecular Mass:
225.90 g/mol
Names and Synonyms:
1-Bromo-2,4-Dichlorobenzene
Benzene, 1-bromo-2,4-dichloro-
1-Bromo-2,4-dichlorobenzene
2,4-Dichlorobromobenzene
2,4-Dichloro-1-bromobenzene
NSC 158360
4-Bromo-1,3-dichlorobenzene
Identifiers:
SMILES:
Clc1ccc(Br)c(Cl)c1
InChI:
InChI=1S/C6H3BrCl2/c7-5-2-1-4(8)3-6(5)9/h1-3H
Key Properties
Boiling Point
235 °C
CAS Common Chemistry
Melting Point
26 °C
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 | 225.90 g/mol | CAS Common Chemistry |
| 225.89999999999998 g/mol | RDKit | |
| 223.879517556 g/mol | RDKit | |
| Boiling Point | 235 °C | CAS Common Chemistry |
| Canonical SMILES | ClC1=CC=C(Br)C(Cl)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H3BrCl2/c7-5-2-1-4(8)3-6(5)9/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=ISHYFWKKWKXXPL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 26 °C | CAS Common Chemistry |
| Name | 1-Bromo-2,4-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 |
| Molar Refractivity | 44.162000000000006 | RDKit |
