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Molecule
2-Bromo-4-Chloro-1-Methylbenzene
CAS: 27139-97-5 · C7H6BrCl
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 27139-97-5
- Molecular Formula
- C7H6BrCl
- Molecular Mass
- 205.48 g/mol
Identifiers
CAS Registry Number
27139-97-5
SMILES
Cc1ccc(Cl)cc1Br
InChI Key
CSUUXPHPCXHYGY-UHFFFAOYSA-N
InChI
InChI=1S/C7H6BrCl/c1-5-2-3-6(9)4-7(5)8/h2-4H,1H3
Names and Synonyms
- 2-Bromo-4-Chloro-1-Methylbenzene Systematic Name
- Benzene, 2-bromo-4-chloro-1-methyl- Synonym
- Toluene, 2-bromo-4-chloro- Synonym
- 2-Bromo-4-chloro-1-methylbenzene Synonym
- 2-Bromo-4-chlorotoluene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 205.48 g/mol | CAS Common Chemistry |
| 205.482 g/mol | RDKit | |
| 205.479 g/mol | chempirical lib | |
| Canonical SMILES | ClC1=CC=C(C(Br)=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H6BrCl/c1-5-2-3-6(9)4-7(5)8/h2-4H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CSUUXPHPCXHYGY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Bromo-4-chloro-1-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 |
| Boiling Point | 80-100 °C @ 2 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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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 = 205.48 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H6BrCl.
