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1-Bromo-4,5-Difluoro-2-Methylbenzene
CAS: 875664-38-3 | C7H5BrF2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
875664-38-3
Molecular Formula:
C7H5BrF2
Molecular Mass:
207.02 g/mol
Names and Synonyms:
1-Bromo-4,5-Difluoro-2-Methylbenzene
2-Bromo-4,5-difluorotoluene
4,5-Difluoro-2-methyl-1-bromobenzene
Benzene, 1-bromo-4,5-difluoro-2-methyl-
1-Bromo-4,5-difluoro-2-methylbenzene
Identifiers:
SMILES:
Cc1cc(F)c(F)cc1Br
InChI:
InChI=1S/C7H5BrF2/c1-4-2-6(9)7(10)3-5(4)8/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 | 207.02 g/mol | CAS Common Chemistry |
| 207.017 g/mol | RDKit | |
| 205.9542687 g/mol | RDKit | |
| Canonical SMILES | FC=1C=C(Br)C(=CC1F)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H5BrF2/c1-4-2-6(9)7(10)3-5(4)8/h2-3H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FKEURBCLFHOBDM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Bromo-4,5-difluoro-2-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 | 3.0357200000000004 | RDKit |
| Molar Refractivity | 38.795000000000016 | RDKit |
