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3-(Bromomethyl)-1,2,4,5-Tetrafluorobenzene
CAS: 53001-73-3 | C7H3BrF4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
53001-73-3
Molecular Formula:
C7H3BrF4
Molecular Mass:
243.00 g/mol
Names and Synonyms:
3-(Bromomethyl)-1,2,4,5-Tetrafluorobenzene
Benzene, 3-(bromomethyl)-1,2,4,5-tetrafluoro-
3-(Bromomethyl)-1,2,4,5-tetrafluorobenzene
2,3,5,6-Tetrafluorobenzyl bromide
Identifiers:
SMILES:
Fc1cc(F)c(F)c(CBr)c1F
InChI:
InChI=1S/C7H3BrF4/c8-2-3-6(11)4(9)1-5(10)7(3)12/h1H,2H2
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 | 243.00 g/mol | CAS Common Chemistry |
| 242.99699999999999 g/mol | RDKit | |
| 241.935425076 g/mol | RDKit | |
| Canonical SMILES | FC=1C=C(F)C(F)=C(C1F)CBr | CAS Common Chemistry |
| InChI | InChI=1S/C7H3BrF4/c8-2-3-6(11)4(9)1-5(10)7(3)12/h1H,2H2 | CAS Common Chemistry |
| InChI Key | InChIKey=QHZBSXQCGIQSID-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-(Bromomethyl)-1,2,4,5-tetrafluorobenzene | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 3.1379 | RDKit |
| Molar Refractivity | 38.905 | RDKit |
