Back to Search
1-Bromo-2-Chloro-4-Fluoro-5-Methylbenzene
CAS: 201849-18-5 | C7H5BrClF
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
201849-18-5
Molecular Formula:
C7H5BrClF
Molecular Mass:
223.47 g/mol
Names and Synonyms:
1-Bromo-2-Chloro-4-Fluoro-5-Methylbenzene
Benzene, 1-bromo-2-chloro-4-fluoro-5-methyl-
1-Bromo-2-chloro-4-fluoro-5-methylbenzene
Identifiers:
SMILES:
Cc1cc(Br)c(Cl)cc1F
InChI:
InChI=1S/C7H5BrClF/c1-4-2-5(8)6(9)3-7(4)10/h2-3H,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 | 223.47 g/mol | CAS Common Chemistry |
| 223.472 g/mol | RDKit | |
| 221.92471816 g/mol | RDKit | |
| Canonical SMILES | FC=1C=C(Cl)C(Br)=CC1C | CAS Common Chemistry |
| InChI | InChI=1S/C7H5BrClF/c1-4-2-5(8)6(9)3-7(4)10/h2-3H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DNHPIRQSZOBOQL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Bromo-2-chloro-4-fluoro-5-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 |
| Molar Refractivity | 43.84700000000001 | RDKit |
