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Molecule
1-Bromo-4,5-Difluoro-2-Methylbenzene
CAS: 875664-38-3 · C7H5BrF2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 875664-38-3
- Molecular Formula
- C7H5BrF2
- Molecular Mass
- 207.02 g/mol
Identifiers
CAS Registry Number
875664-38-3
SMILES
Cc1cc(F)c(F)cc1Br
InChI Key
FKEURBCLFHOBDM-UHFFFAOYSA-N
InChI
InChI=1S/C7H5BrF2/c1-4-2-6(9)7(10)3-5(4)8/h2-3H,1H3
Names and Synonyms
- 1-Bromo-4,5-Difluoro-2-Methylbenzene Systematic Name
- 2-Bromo-4,5-difluorotoluene Synonym
- 4,5-Difluoro-2-methyl-1-bromobenzene Synonym
- Benzene, 1-bromo-4,5-difluoro-2-methyl- Synonym
- 1-Bromo-4,5-difluoro-2-methylbenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 207.02 g/mol | CAS Common Chemistry |
| 207.017 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 |
| 3.0357 | RDKit | |
| 3.0 | chempirical lib | |
| Molar Refractivity | 38.795000000000016 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 205.9542687 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 207.02 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H5BrF2.
