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Molecule
Benzenamine, 4-(Trifluoromethyl)-, Hydrochloride (1:1)
CAS: 90774-69-9 · C7H7ClF3N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 90774-69-9
- Molecular Formula
- C7H7ClF3N
- Molecular Mass
- 197.59 g/mol
Identifiers
CAS Registry Number
90774-69-9
SMILES
Cl.Nc1ccc(C(F)(F)F)cc1
InChI Key
CZGDYZDUMJDQSD-UHFFFAOYSA-N
InChI
InChI=1S/C7H6F3N.ClH/c8-7(9,10)5-1-3-6(11)4-2-5;/h1-4H,11H2;1H
Names and Synonyms
- Benzenamine, 4-(Trifluoromethyl)-, Hydrochloride (1:1) Synonym
- Benzenamine, 4-(trifluoromethyl)-, hydrochloride (1:1) Synonym
- Benzenamine, 4-(trifluoromethyl)-, hydrochloride Synonym
- 4-(Trifluoromethyl)aniline hydrochloride Synonym
- p-(Trifluoromethyl)anilinium chloride Synonym
- p-(Trifluoromethyl)aniline hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 197.59 g/mol | CAS Common Chemistry |
| 197.58699999999996 g/mol | RDKit | |
| 197.587 g/mol | RDKit | |
| 197.584 g/mol | chempirical lib | |
| Canonical SMILES | Cl.FC(F)(F)C1=CC=C(N)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H6F3N.ClH/c8-7(9,10)5-1-3-6(11)4-2-5;/h1-4H,11H2;1H | CAS Common Chemistry |
| InChI Key | InChIKey=CZGDYZDUMJDQSD-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Benzenamine, 4-(trifluoromethyl)-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.02 Ų | RDKit |
| LogP | 2.7094000000000005 | RDKit |
| 2.7094 | RDKit | |
| 2.98 | chempirical lib | |
| Molar Refractivity | 43.10440000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 197.021911564 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.
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MW = 197.59 g/mol. Edit any field — others recompute live.
