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2-Amino-3-(Trifluoromethyl)Benzonitrile
CAS: 58458-14-3 | C8H5F3N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
58458-14-3
Molecular Formula:
C8H5F3N2
Molecular Mass:
186.14 g/mol
Names and Synonyms:
2-Amino-3-(Trifluoromethyl)Benzonitrile
Benzonitrile, 2-amino-3-(trifluoromethyl)-
2-Amino-3-(trifluoromethyl)benzonitrile
2-Amino-3-trifluoromethylbenzonitrile
Identifiers:
SMILES:
N#Cc1cccc(C(F)(F)F)c1N
InChI:
InChI=1S/C8H5F3N2/c9-8(10,11)6-3-1-2-5(4-12)7(6)13/h1-3H,13H2
Key Properties
Melting Point
72 °C @ Solvent: Ethanol, Water
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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20
0 ppm
| 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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 186.14 g/mol | CAS Common Chemistry |
| 186.13599999999997 g/mol | RDKit | |
| 186.04048282 g/mol | RDKit | |
| Canonical SMILES | N#CC1=CC=CC(=C1N)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C8H5F3N2/c9-8(10,11)6-3-1-2-5(4-12)7(6)13/h1-3H,13H2 | CAS Common Chemistry |
| InChI Key | InChIKey=UHOSMRSMWHLHJO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 72 °C @ Solvent: Ethanol, Water | CAS Common Chemistry |
| Name | 2-Amino-3-(trifluoromethyl)benzonitrile | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 49.81 Ų | RDKit |
| LogP | 2.15928 | RDKit |
| Molar Refractivity | 40.571400000000004 | RDKit |
