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2,3,6-Trifluorobenzeneacetonitrile
CAS: 114152-21-5 | C8H4F3N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
114152-21-5
Molecular Formula:
C8H4F3N
Molecular Mass:
171.12 g/mol
Names and Synonyms:
2,3,6-Trifluorobenzeneacetonitrile
Benzeneacetonitrile, 2,3,6-trifluoro-
2,3,6-Trifluorobenzeneacetonitrile
2-(2,3,6-Trifluorophenyl)acetonitrile
2,3,6-Trifluorophenylacetonitrile
Identifiers:
SMILES:
N#CCc1c(F)ccc(F)c1F
InChI:
InChI=1S/C8H4F3N/c9-6-1-2-7(10)8(11)5(6)3-4-12/h1-2H,3H2
Key Properties
Boiling Point
80-85 °C @ Press: 5 Torr
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 171.12 g/mol | CAS Common Chemistry |
| 171.12099999999995 g/mol | RDKit | |
| 171.029583788 g/mol | RDKit | |
| Boiling Point | 80-85 °C @ Press: 5 Torr | CAS Common Chemistry |
| Canonical SMILES | N#CCC=1C(F)=CC=C(F)C1F | CAS Common Chemistry |
| InChI | InChI=1S/C8H4F3N/c9-6-1-2-7(10)8(11)5(6)3-4-12/h1-2H,3H2 | CAS Common Chemistry |
| InChI Key | InChIKey=PQIFHBOOYBTJLD-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,3,6-Trifluorobenzeneacetonitrile | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 23.79 Ų | RDKit |
| LogP | 2.1699800000000007 | RDKit |
| Molar Refractivity | 35.63300000000001 | RDKit |
