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1-Bromo-2,3-Dichlorobenzene
CAS: 56961-77-4 | C6H3BrCl2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
56961-77-4
Molecular Formula:
C6H3BrCl2
Molecular Mass:
225.90 g/mol
Names and Synonyms:
1-Bromo-2,3-Dichlorobenzene
Benzene, 1-bromo-2,3-dichloro-
1-Bromo-2,3-dichlorobenzene
2,3-Dichloro-1-bromobenzene
2,3-Dichlorophenyl bromide
2,3-Dichlorobromobenzene
Identifiers:
SMILES:
Clc1cccc(Br)c1Cl
InChI:
InChI=1S/C6H3BrCl2/c7-4-2-1-3-5(8)6(4)9/h1-3H
Key Properties
Boiling Point
245 °C
CAS Common Chemistry
Melting Point
60 °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 | 245 °C | CAS Common Chemistry |
| Canonical SMILES | ClC1=CC=CC(Br)=C1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C6H3BrCl2/c7-4-2-1-3-5(8)6(4)9/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=HVKCZUVMQPUWSX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 60 °C | CAS Common Chemistry |
| Name | 1-Bromo-2,3-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 | 44.16200000000001 | RDKit |
