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Molecule
5-Chloro-2-Nitro-4-(Trifluoromethoxy)Benzenamine
CAS: 914637-23-3 · C7H4ClF3N2O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 914637-23-3
- Molecular Formula
- C7H4ClF3N2O3
- Molecular Mass
- 256.57 g/mol
Identifiers
CAS Registry Number
914637-23-3
SMILES
Nc1cc(Cl)c(OC(F)(F)F)cc1[N+](=O)[O-]
InChI Key
NFVAJIPVDHPZKP-UHFFFAOYSA-N
InChI
InChI=1S/C7H4ClF3N2O3/c8-3-1-4(12)5(13(14)15)2-6(3)16-7(9,10)11/h1-2H,12H2
Names and Synonyms
- 5-Chloro-2-Nitro-4-(Trifluoromethoxy)Benzenamine Synonym
- Benzenamine, 5-chloro-2-nitro-4-(trifluoromethoxy)- Synonym
- 5-Chloro-2-nitro-4-(trifluoromethoxy)benzenamine Synonym
- 5-Chloro-2-nitro-4-(trifluoromethoxy)aniline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 256.57 g/mol | CAS Common Chemistry |
| 256.567 g/mol | RDKit | |
| 256.564 g/mol | chempirical lib | |
| Canonical SMILES | O=N(=O)C1=CC(OC(F)(F)F)=C(Cl)C=C1N | CAS Common Chemistry |
| InChI | InChI=1S/C7H4ClF3N2O3/c8-3-1-4(12)5(13(14)15)2-6(3)16-7(9,10)11/h1-2H,12H2 | CAS Common Chemistry |
| InChI Key | InChIKey=NFVAJIPVDHPZKP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-Chloro-2-nitro-4-(trifluoromethoxy)benzenamine | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 78.39 Ų | RDKit |
| 73.55 Ų | chempirical lib | |
| LogP | 2.729000000000001 | RDKit |
| 2.729 | RDKit | |
| Molar Refractivity | 49.20179999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 255.986254328 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 256.57 g/mol. Edit any field — others recompute live.
