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1-Bromo-2-Chlorobenzene
CAS: 694-80-4 | C6H4BrCl
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
694-80-4
Molecular Formula:
C6H4BrCl
Molecular Mass:
191.46 g/mol
Names and Synonyms:
1-Bromo-2-Chlorobenzene
Benzene, 1-bromo-2-chloro-
1-Bromo-2-chlorobenzene
o-Chlorobromobenzene
1-Chloro-2-bromobenzene
o-Bromochlorobenzene
2-Chlorobromobenzene
2-Bromo-1-chlorobenzene
2-Chlorophenyl bromide
2-Bromochlorobenzene
o-Bromophenyl chloride
NSC 59694
2-Bromophenyl chloride
Identifiers:
SMILES:
Clc1ccccc1Br
InChI:
InChI=1S/C6H4BrCl/c7-5-3-1-2-4-6(5)8/h1-4H
Key Properties
Boiling Point
204 °C
CAS Common Chemistry
Melting Point
-12.3 °C
CAS Common Chemistry
Density
1.64 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 | 1.64 g/cm³ | CAS Common Chemistry |
| 1.6444 g/cm3 @ Temp: 20.4 °C | CAS Common Chemistry | |
| Boiling Point | 204 °C | CAS Common Chemistry |
| Canonical SMILES | ClC=1C=CC=CC1Br | CAS Common Chemistry |
| InChI | InChI=1S/C6H4BrCl/c7-5-3-1-2-4-6(5)8/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=QBELEDRHMPMKHP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -12.3 °C | CAS Common Chemistry |
| Name | 1-Bromo-2-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 | 3.1025 | RDKit |
| Molar Refractivity | 39.152000000000015 | RDKit |
