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Molecule
2-Amino-4-(Trifluoromethyl)Benzonitrile
CAS: 1483-54-1 · C8H5F3N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1483-54-1
- Molecular Formula
- C8H5F3N2
- Molecular Mass
- 186.14 g/mol
Identifiers
CAS Registry Number
1483-54-1
SMILES
N#Cc1ccc(C(F)(F)F)cc1N
InChI Key
IAIRNHIXDCZUCV-UHFFFAOYSA-N
InChI
InChI=1S/C8H5F3N2/c9-8(10,11)6-2-1-5(4-12)7(13)3-6/h1-3H,13H2
Names and Synonyms
- 2-Amino-4-(Trifluoromethyl)Benzonitrile Synonym
- Benzonitrile, 2-amino-4-(trifluoromethyl)- Synonym
- p-Tolunitrile, 2-amino-α,α,α-trifluoro- Synonym
- 2-Amino-4-(trifluoromethyl)benzonitrile Synonym
- 2-Cyano-5-trifluoromethylaniline Synonym
- 4-(Trifluoromethyl)anthranilonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 186.14 g/mol | CAS Common Chemistry |
| 186.136 g/mol | RDKit | |
| Canonical SMILES | N#CC1=CC=C(C=C1N)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C8H5F3N2/c9-8(10,11)6-2-1-5(4-12)7(13)3-6/h1-3H,13H2 | CAS Common Chemistry |
| InChI Key | InChIKey=IAIRNHIXDCZUCV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 86-89 °C | CAS Common Chemistry |
| Name | 2-Amino-4-(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 | 2.1592799999999994 | 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 |
| Boiling Point | 122-127 °C @ 7 Torr | CAS Common Chemistry |
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 = 186.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H5F3N2.
