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2-Bromo-4-Trifluoromethoxyaniline
CAS: 175278-17-8 | C7H5BrF3NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
175278-17-8
Molecular Formula:
C7H5BrF3NO
Molecular Mass:
256.02 g/mol
Names and Synonyms:
2-Bromo-4-Trifluoromethoxyaniline
Benzenamine, 2-bromo-4-(trifluoromethoxy)-
2-Bromo-4-(trifluoromethoxy)benzenamine
2-Bromo-4-trifluoromethoxyaniline
2-Bromo-4-(trifluoromethyloxy)aniline
Identifiers:
SMILES:
Nc1ccc(OC(F)(F)F)cc1Br
InChI:
InChI=1S/C7H5BrF3NO/c8-5-3-4(1-2-6(5)12)13-7(9,10)11/h1-3H,12H2
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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8
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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 | 256.02 g/mol | CAS Common Chemistry |
| 256.02099999999996 g/mol | RDKit | |
| 254.95066054 g/mol | RDKit | |
| Canonical SMILES | FC(F)(F)OC1=CC=C(N)C(Br)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H5BrF3NO/c8-5-3-4(1-2-6(5)12)13-7(9,10)11/h1-3H,12H2 | CAS Common Chemistry |
| InChI Key | InChIKey=ROSTYHNIIDIBEG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Bromo-4-trifluoromethoxyaniline | CAS Common Chemistry |
| Heavy Atom Count | 13 | 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 | 2.929900000000001 | RDKit |
| Molar Refractivity | 45.23740000000001 | RDKit |
