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2-Bromo-1-Chloro-4-Methylbenzene
CAS: 57310-39-1 | C7H6BrCl
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
57310-39-1
Molecular Formula:
C7H6BrCl
Molecular Mass:
205.48 g/mol
Names and Synonyms:
2-Bromo-1-Chloro-4-Methylbenzene
Benzene, 2-bromo-1-chloro-4-methyl-
Toluene, 3-bromo-4-chloro-
2-Bromo-1-chloro-4-methylbenzene
3-Bromo-4-chlorotoluene
NSC 139876
Identifiers:
SMILES:
Cc1ccc(Cl)c(Br)c1
InChI:
InChI=1S/C7H6BrCl/c1-5-2-3-7(9)6(8)4-5/h2-4H,1H3
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 | |
| Canonical SMILES | ClC1=CC=C(C=C1Br)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H6BrCl/c1-5-2-3-7(9)6(8)4-5/h2-4H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UWXPTVKKHVOZLJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Bromo-1-chloro-4-methylbenzene | 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 |
