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Molecule
2-Bromo-1,3-Dichloro-4-Methylbenzene
CAS: 206559-41-3 · C7H5BrCl2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 206559-41-3
- Molecular Formula
- C7H5BrCl2
- Molecular Mass
- 239.93 g/mol
Identifiers
CAS Registry Number
206559-41-3
SMILES
Cc1ccc(Cl)c(Br)c1Cl
InChI Key
DBWPADILUQENLH-UHFFFAOYSA-N
InChI
InChI=1S/C7H5BrCl2/c1-4-2-3-5(9)6(8)7(4)10/h2-3H,1H3
Names and Synonyms
- 2-Bromo-1,3-Dichloro-4-Methylbenzene Synonym
- Benzene, 2-bromo-1,3-dichloro-4-methyl- Synonym
- 2-Bromo-1,3-dichloro-4-methylbenzene Synonym
- 3-Bromo-2,4-dichlorotoluene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 239.93 g/mol | CAS Common Chemistry |
| 239.92700000000002 g/mol | RDKit | |
| 239.927 g/mol | RDKit | |
| 239.921 g/mol | chempirical lib | |
| Canonical SMILES | ClC1=CC=C(C(Cl)=C1Br)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H5BrCl2/c1-4-2-3-5(9)6(8)7(4)10/h2-3H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DBWPADILUQENLH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Bromo-1,3-dichloro-4-methylbenzene | CAS Common Chemistry |
| Heavy Atom Count | 10 | 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 | 4.064320000000001 | RDKit |
| 4.0643 | RDKit | |
| Molar Refractivity | 48.899000000000015 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 237.89516762 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
External Resources
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MW = 239.93 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H5BrCl2.
