Back to Search
1-Bromo-4-Chlorobenzene
CAS: 106-39-8 | C6H4BrCl
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
106-39-8
Molecular Formula:
C6H4BrCl
Molecular Mass:
191.46 g/mol
Names and Synonyms:
1-Bromo-4-Chlorobenzene
Benzene, 1-bromo-4-chloro-
1-Bromo-4-chlorobenzene
p-Chlorobromobenzene
4-Bromochlorobenzene
p-Bromochlorobenzene
p-Chlorophenyl bromide
1-Chloro-4-bromobenzene
4-Chlorophenyl bromide
4-Chlorobromobenzene
4-Chloro-1-bromobenzene
p-Bromophenyl chloride
4-Bromo-1-chlorobenzene
NSC 17587
4-Bromophenyl chloride
4-Chlorobenzene bromide
Identifiers:
SMILES:
Clc1ccc(Br)cc1
InChI:
InChI=1S/C6H4BrCl/c7-5-1-3-6(8)4-2-5/h1-4H
Key Properties
Boiling Point
196 °C
CAS Common Chemistry
Melting Point
68 °C
CAS Common Chemistry
Density
1.63 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 | 191.46 g/mol | CAS Common Chemistry |
| 191.45499999999998 g/mol | RDKit | |
| 189.918489908 g/mol | RDKit | |
| Density | 1.63 g/cm³ | CAS Common Chemistry |
| 1.6349 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 196 °C | CAS Common Chemistry |
| Canonical SMILES | ClC1=CC=C(Br)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H4BrCl/c7-5-1-3-6(8)4-2-5/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=NHDODQWIKUYWMW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 68 °C | CAS Common Chemistry |
| Name | 1-Bromo-4-chlorobenzene | 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 | 3.102500000000001 | RDKit |
| Molar Refractivity | 39.15200000000001 | RDKit |
