Back to Search
Molecule
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
Identifiers
CAS Registry Number
57310-39-1
SMILES
Cc1ccc(Cl)c(Br)c1
InChI Key
UWXPTVKKHVOZLJ-UHFFFAOYSA-N
InChI
InChI=1S/C7H6BrCl/c1-5-2-3-7(9)6(8)4-5/h2-4H,1H3
Names and Synonyms
- 2-Bromo-1-Chloro-4-Methylbenzene Systematic Name
- Benzene, 2-bromo-1-chloro-4-methyl- Synonym
- Toluene, 3-bromo-4-chloro- Synonym
- 2-Bromo-1-chloro-4-methylbenzene Synonym
- 3-Bromo-4-chlorotoluene Synonym
- NSC 139876 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 205.48 g/mol | CAS Common Chemistry |
| 205.48200000000003 g/mol | RDKit | |
| 205.482 g/mol | RDKit | |
| 205.479 g/mol | chempirical lib | |
| 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 |
| 3.4109 | RDKit | |
| Molar Refractivity | 43.88900000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 203.934139972 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 205.48 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H6BrCl.
