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Molecule
4-Chloro-2-(Trifluoromethoxy)Benzenamine
CAS: 175205-77-3 · C7H5ClF3NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 175205-77-3
- Molecular Formula
- C7H5ClF3NO
- Molecular Mass
- 211.57 g/mol
Identifiers
CAS Registry Number
175205-77-3
SMILES
Nc1ccc(Cl)cc1OC(F)(F)F
InChI Key
UCFTYLMKCJPWBX-UHFFFAOYSA-N
InChI
InChI=1S/C7H5ClF3NO/c8-4-1-2-5(12)6(3-4)13-7(9,10)11/h1-3H,12H2
Names and Synonyms
- 4-Chloro-2-(Trifluoromethoxy)Benzenamine Synonym
- Benzenamine, 4-chloro-2-(trifluoromethoxy)- Synonym
- 4-Chloro-2-(trifluoromethoxy)benzenamine Synonym
- 4-Chloro-2-trifluoromethoxyaniline Synonym
- 4-Chloro-2-(trifluoromethoxy)phenylamine Synonym
- 2-Trifluoromethoxy-4-chloroaniline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 211.57 g/mol | CAS Common Chemistry |
| 211.56999999999996 g/mol | RDKit | |
| 211.567 g/mol | chempirical lib | |
| Canonical SMILES | FC(F)(F)OC1=CC(Cl)=CC=C1N | CAS Common Chemistry |
| InChI | InChI=1S/C7H5ClF3NO/c8-4-1-2-5(12)6(3-4)13-7(9,10)11/h1-3H,12H2 | CAS Common Chemistry |
| InChI Key | InChIKey=UCFTYLMKCJPWBX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Chloro-2-(trifluoromethoxy)benzenamine | 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 | 2.8208 | RDKit |
| Molar Refractivity | 42.547399999999996 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 211.00117612 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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.
External Resources
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MW = 211.57 g/mol. Edit any field — others recompute live.
