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1-Bromo-3-(Bromomethyl)-5-Fluorobenzene
CAS: 216755-57-6 | C7H5Br2F
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
216755-57-6
Molecular Formula:
C7H5Br2F
Molecular Mass:
267.92 g/mol
Names and Synonyms:
1-Bromo-3-(Bromomethyl)-5-Fluorobenzene
Benzene, 1-bromo-3-(bromomethyl)-5-fluoro-
1-Bromo-3-(bromomethyl)-5-fluorobenzene
3-Bromo-5-fluorobenzyl bromide
3-Bromo-1-(bromomethyl)-5-fluorobenzene
3-Fluoro-5-bromobenzyl bromide
Identifiers:
SMILES:
Fc1cc(Br)cc(CBr)c1
InChI:
InChI=1S/C7H5Br2F/c8-4-5-1-6(9)3-7(10)2-5/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 | 267.92 g/mol | CAS Common Chemistry |
| 267.92299999999994 g/mol | RDKit | |
| 265.87420258000003 g/mol | RDKit | |
| Canonical SMILES | FC=1C=C(Br)C=C(C1)CBr | CAS Common Chemistry |
| InChI | InChI=1S/C7H5Br2F/c8-4-5-1-6(9)3-7(10)2-5/h1-3H,4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=DAUWIPUGOIFZNF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Bromo-3-(bromomethyl)-5-fluorobenzene | 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 | 3.483100000000001 | RDKit |
| Molar Refractivity | 46.731000000000016 | RDKit |
