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Molecule
2-(Trifluoromethyl)Aniline
CAS: 88-17-5 · C7H6F3N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 88-17-5
- Molecular Formula
- C7H6F3N
- Molecular Mass
- 161.13 g/mol
Identifiers
CAS Registry Number
88-17-5
SMILES
Nc1ccccc1C(F)(F)F
InChI Key
VBLXCTYLWZJBKA-UHFFFAOYSA-N
InChI
InChI=1S/C7H6F3N/c8-7(9,10)5-3-1-2-4-6(5)11/h1-4H,11H2
Names and Synonyms
- 2-(Trifluoromethyl)Aniline Systematic Name
- Benzenamine, 2-(trifluoromethyl)- Synonym
- o-Toluidine, α,α,α-trifluoro- Synonym
- 2-(Trifluoromethyl)benzenamine Synonym
- α,α,α-Trifluoro-o-toluidine Synonym
- 2-(Trifluoromethyl)aniline Synonym
- o-Aminobenzotrifluoride Synonym
- o-(Trifluoromethyl)aniline Synonym
- 2-Aminobenzotrifluoride Synonym
- 2-Amino-α,α,α-trifluorotoluene Synonym
- NSC 10336 Synonym
- o-(Trifluoromethyl)phenylamine Synonym
- 2-Trifluoromethylphenylamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 161.13 g/mol | CAS Common Chemistry |
| 161.12599999999998 g/mol | RDKit | |
| 161.126 g/mol | RDKit | |
| Boiling Point | 187 °C | CAS Common Chemistry |
| Canonical SMILES | FC(F)(F)C=1C=CC=CC1N | CAS Common Chemistry |
| InChI | InChI=1S/C7H6F3N/c8-7(9,10)5-3-1-2-4-6(5)11/h1-4H,11H2 | CAS Common Chemistry |
| InChI Key | InChIKey=VBLXCTYLWZJBKA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 35.5 °C | CAS Common Chemistry |
| Name | 2-(Trifluoromethyl)aniline | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | 2.2876000000000003 | RDKit |
| 2.2876 | RDKit | |
| 2.17 | chempirical lib | |
| Molar Refractivity | 35.856400000000015 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 161.045233852 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 = 161.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H6F3N.
