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Molecule
2,5-Difluorobenzyl Bromide
CAS: 85117-99-3 · C7H5BrF2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 85117-99-3
- Molecular Formula
- C7H5BrF2
- Molecular Mass
- 207.02 g/mol
Identifiers
CAS Registry Number
85117-99-3
SMILES
Fc1ccc(F)c(CBr)c1
InChI Key
ONWGSWNHQZYCFK-UHFFFAOYSA-N
InChI
InChI=1S/C7H5BrF2/c8-4-5-3-6(9)1-2-7(5)10/h1-3H,4H2
Names and Synonyms
- 2,5-Difluorobenzyl Bromide Systematic Name
- Benzene, 2-(bromomethyl)-1,4-difluoro- Synonym
- 2-(Bromomethyl)-1,4-difluorobenzene Synonym
- 2,5-Difluorobenzyl bromide Synonym
- α-Bromo-2,5-difluorotoluene Synonym
- 3,6-Difluorobenzyl bromide Synonym
- 1-Bromomethyl-2,5-difluorobenzene 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 | FC1=CC=C(F)C(=C1)CBr | CAS Common Chemistry |
| InChI | InChI=1S/C7H5BrF2/c8-4-5-3-6(9)1-2-7(5)10/h1-3H,4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=ONWGSWNHQZYCFK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,5-Difluorobenzyl bromide | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.859700000000001 | RDKit |
| 2.8597 | RDKit | |
| 3.0 | chempirical lib | |
| Molar Refractivity | 38.98900000000001 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
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 = 207.02 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H5BrF2.
