Back to Search
Molecule
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
Identifiers
CAS Registry Number
58458-14-3
SMILES
N#Cc1cccc(C(F)(F)F)c1N
InChI Key
UHOSMRSMWHLHJO-UHFFFAOYSA-N
InChI
InChI=1S/C8H5F3N2/c9-8(10,11)6-3-1-2-5(4-12)7(6)13/h1-3H,13H2
Names and Synonyms
- 2-Amino-3-(Trifluoromethyl)Benzonitrile Systematic Name
- Benzonitrile, 2-amino-3-(trifluoromethyl)- Synonym
- 2-Amino-3-(trifluoromethyl)benzonitrile Synonym
- 2-Amino-3-trifluoromethylbenzonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 186.14 g/mol | CAS Common Chemistry |
| 186.13599999999997 g/mol | RDKit | |
| 186.136 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 |
| 2.1593 | RDKit | |
| Molar Refractivity | 40.571400000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 186.04048282 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
Convert
Quick conversion
MW = 186.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H5F3N2.
