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2,5-Difluorobenzyl Bromide
CAS: 85117-99-3 | C7H5BrF2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
85117-99-3
Molecular Formula:
C7H5BrF2
Molecular Mass:
207.02 g/mol
Names and Synonyms:
2,5-Difluorobenzyl Bromide
Benzene, 2-(bromomethyl)-1,4-difluoro-
2-(Bromomethyl)-1,4-difluorobenzene
2,5-Difluorobenzyl bromide
α-Bromo-2,5-difluorotoluene
3,6-Difluorobenzyl bromide
1-Bromomethyl-2,5-difluorobenzene
Identifiers:
SMILES:
Fc1ccc(F)c(CBr)c1
InChI:
InChI=1S/C7H5BrF2/c8-4-5-3-6(9)1-2-7(5)10/h1-3H,4H2
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 | 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 |
| Molar Refractivity | 38.98900000000001 | RDKit |
