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Molecule
2-(Trifluoromethyl)Benzonitrile
CAS: 447-60-9 · C8H4F3N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 447-60-9
- Molecular Formula
- C8H4F3N
- Molecular Mass
- 171.12 g/mol
Identifiers
CAS Registry Number
447-60-9
SMILES
N#Cc1ccccc1C(F)(F)F
InChI Key
SOZGHDCEWOLLHV-UHFFFAOYSA-N
InChI
InChI=1S/C8H4F3N/c9-8(10,11)7-4-2-1-3-6(7)5-12/h1-4H
Names and Synonyms
- 2-(Trifluoromethyl)Benzonitrile Systematic Name
- Benzonitrile, 2-(trifluoromethyl)- Synonym
- o-Tolunitrile, α,α,α-trifluoro- Synonym
- 2-(Trifluoromethyl)benzonitrile Synonym
- o-(Trifluoromethyl)benzonitrile Synonym
- o-Cyanobenzotrifluoride Synonym
- α,α,α-Trifluoro-o-tolunitrile Synonym
- o-(Trifluoromethyl)cyanobenzene Synonym
- NSC 88312 Synonym
- 2-Cyanobenzotrifluoride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 171.12 g/mol | CAS Common Chemistry |
| 171.12099999999995 g/mol | RDKit | |
| 171.121 g/mol | RDKit | |
| Density | 1.29 g/cm³ | CAS Common Chemistry |
| 1.2886 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 205 °C | CAS Common Chemistry |
| Canonical SMILES | N#CC=1C=CC=CC1C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C8H4F3N/c9-8(10,11)7-4-2-1-3-6(7)5-12/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=SOZGHDCEWOLLHV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 18 °C | CAS Common Chemistry |
| Name | 2-(Trifluoromethyl)benzonitrile | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 23.79 Ų | RDKit |
| LogP | 2.5770800000000005 | RDKit |
| 2.5771 | RDKit | |
| Molar Refractivity | 36.15900000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 171.029583788 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.
External Resources
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MW = 171.12 g/mol; density = 1.290 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H4F3N.
