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Molecule
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
Identifiers
CAS Registry Number
88149-49-9
SMILES
Nc1c(Br)cc(OC(F)(F)F)cc1Br
InChI Key
JBSWOEGXMADXOU-UHFFFAOYSA-N
InChI
InChI=1S/C7H4Br2F3NO/c8-4-1-3(14-7(10,11)12)2-5(9)6(4)13/h1-2H,13H2
Names and Synonyms
- 2,6-Dibromo-4-Trifluoromethoxyaniline Systematic Name
- Benzenamine, 2,6-dibromo-4-(trifluoromethoxy)- Synonym
- 2,6-Dibromo-4-(trifluoromethoxy)benzenamine Synonym
- 2,6-Dibromo-4-trifluoromethoxyaniline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 334.92 g/mol | CAS Common Chemistry |
| 334.917 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 |
| 3.4 | chempirical lib | |
| Molar Refractivity | 52.9374 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 332.861172608 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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 = 334.92 g/mol. Edit any field — others recompute live.
