Back to Search
5-Bromo-2-Chlorotoluene
CAS: 54932-72-8 | C7H6BrCl
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
54932-72-8
Molecular Formula:
C7H6BrCl
Molecular Mass:
205.48 g/mol
Names and Synonyms:
5-Bromo-2-Chlorotoluene
Benzene, 4-bromo-1-chloro-2-methyl-
Toluene, 5-bromo-2-chloro-
4-Bromo-1-chloro-2-methylbenzene
4-Chloro-3-methylbromobenzene
5-Bromo-2-chlorotoluene
2-Chloro-5-bromotoluene
5-Bromo-2-chloro-1-methylbenzene
Identifiers:
SMILES:
Cc1cc(Br)ccc1Cl
InChI:
InChI=1S/C7H6BrCl/c1-5-4-6(8)2-3-7(5)9/h2-4H,1H3
Key Properties
Boiling Point
90-93 °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 | 205.48 g/mol | CAS Common Chemistry |
| 205.48200000000003 g/mol | RDKit | |
| 203.934139972 g/mol | RDKit | |
| Boiling Point | 90-93 °C | CAS Common Chemistry |
| Canonical SMILES | ClC1=CC=C(Br)C=C1C | CAS Common Chemistry |
| InChI | InChI=1S/C7H6BrCl/c1-5-4-6(8)2-3-7(5)9/h2-4H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OZFQMHJKAODEON-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-Bromo-2-chlorotoluene | 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 | 3.410920000000001 | RDKit |
| Molar Refractivity | 43.88900000000002 | RDKit |
