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Molecule
2-Bromo-4-Trifluoromethoxyaniline
CAS: 175278-17-8 · C7H5BrF3NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 175278-17-8
- Molecular Formula
- C7H5BrF3NO
- Molecular Mass
- 256.02 g/mol
Identifiers
CAS Registry Number
175278-17-8
SMILES
Nc1ccc(OC(F)(F)F)cc1Br
InChI Key
ROSTYHNIIDIBEG-UHFFFAOYSA-N
InChI
InChI=1S/C7H5BrF3NO/c8-5-3-4(1-2-6(5)12)13-7(9,10)11/h1-3H,12H2
Names and Synonyms
- 2-Bromo-4-Trifluoromethoxyaniline Synonym
- Benzenamine, 2-bromo-4-(trifluoromethoxy)- Synonym
- 2-Bromo-4-(trifluoromethoxy)benzenamine Synonym
- 2-Bromo-4-trifluoromethoxyaniline Synonym
- 2-Bromo-4-(trifluoromethyloxy)aniline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 256.02 g/mol | CAS Common Chemistry |
| 256.02099999999996 g/mol | RDKit | |
| 256.021 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 |
| 2.9299 | RDKit | |
| 2.64 | chempirical lib | |
| Molar Refractivity | 45.23740000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 254.95066054 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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.
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MW = 256.02 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H5BrF3NO.
