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Molecule
1-Bromo-2-Chloro-5-Fluoro-4-Methylbenzene
CAS: 201849-17-4 · C7H5BrClF
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 201849-17-4
- Molecular Formula
- C7H5BrClF
- Molecular Mass
- 223.47 g/mol
Identifiers
CAS Registry Number
201849-17-4
SMILES
Cc1cc(Cl)c(Br)cc1F
InChI Key
KKCFZSZRHRVSRA-UHFFFAOYSA-N
InChI
InChI=1S/C7H5BrClF/c1-4-2-6(9)5(8)3-7(4)10/h2-3H,1H3
Names and Synonyms
- 1-Bromo-2-Chloro-5-Fluoro-4-Methylbenzene Systematic Name
- Benzene, 1-bromo-2-chloro-5-fluoro-4-methyl- Synonym
- 1-Bromo-2-chloro-5-fluoro-4-methylbenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 223.47 g/mol | CAS Common Chemistry |
| 223.472 g/mol | RDKit | |
| 223.469 g/mol | chempirical lib | |
| Canonical SMILES | FC=1C=C(Br)C(Cl)=CC1C | CAS Common Chemistry |
| InChI | InChI=1S/C7H5BrClF/c1-4-2-6(9)5(8)3-7(4)10/h2-3H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KKCFZSZRHRVSRA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Bromo-2-chloro-5-fluoro-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 | 3.550020000000001 | RDKit |
| 3.55 | RDKit | |
| 3.27 | chempirical lib | |
| Molar Refractivity | 43.84700000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 221.92471816 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
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MW = 223.47 g/mol. Edit any field — others recompute live.
Related
Related molecules
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