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2,6-Dibromo-4-Trifluoromethoxyaniline
CAS: 88149-49-9 | C7H4Br2F3NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
88149-49-9
Molecular Formula:
C7H4Br2F3NO
Molecular Mass:
334.92 g/mol
Names and Synonyms:
2,6-Dibromo-4-Trifluoromethoxyaniline
Benzenamine, 2,6-dibromo-4-(trifluoromethoxy)-
2,6-Dibromo-4-(trifluoromethoxy)benzenamine
2,6-Dibromo-4-trifluoromethoxyaniline
Identifiers:
SMILES:
Nc1c(Br)cc(OC(F)(F)F)cc1Br
InChI:
InChI=1S/C7H4Br2F3NO/c8-4-1-3(14-7(10,11)12)2-5(9)6(4)13/h1-2H,13H2
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 | 334.92 g/mol | CAS Common Chemistry |
| 334.917 g/mol | RDKit | |
| 332.861172608 g/mol | RDKit | |
| Canonical SMILES | FC(F)(F)OC1=CC(Br)=C(N)C(Br)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H4Br2F3NO/c8-4-1-3(14-7(10,11)12)2-5(9)6(4)13/h1-2H,13H2 | CAS Common Chemistry |
| InChI Key | InChIKey=JBSWOEGXMADXOU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,6-Dibromo-4-trifluoromethoxyaniline | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 35.25 Ų | RDKit |
| LogP | 3.6924 | RDKit |
| Molar Refractivity | 52.9374 | RDKit |
