Back to Search
2,3,4,5,6-Pentafluorobenzeneacetonitrile
CAS: 653-30-5 | C8H2F5N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
653-30-5
Molecular Formula:
C8H2F5N
Molecular Mass:
207.10 g/mol
Names and Synonyms:
2,3,4,5,6-Pentafluorobenzeneacetonitrile
Benzeneacetonitrile, 2,3,4,5,6-pentafluoro-
Acetonitrile, (pentafluorophenyl)-
2,3,4,5,6-Pentafluorobenzeneacetonitrile
(Pentafluorophenyl)acetonitrile
Pentafluorobenzyl cyanide
2,3,4,5,6-Pentafluorophenylacetonitrile
NSC 612875
2,3,4,5,6-Pentafluoro-1-(cyanomethyl)benzene
2-(Perfluorophenyl)acetonitrile
2-(2,3,4,5,6-Pentafluorophenyl)acetonitrile
2-(Pentafluorophenyl)acetonitrile
Identifiers:
SMILES:
N#CCc1c(F)c(F)c(F)c(F)c1F
InChI:
InChI=1S/C8H2F5N/c9-4-3(1-2-14)5(10)7(12)8(13)6(4)11/h1H2
Key Properties
Boiling Point
107-111 °C @ Press: 17 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 | 207.10 g/mol | CAS Common Chemistry |
| 207.10099999999997 g/mol | RDKit | |
| 207.010740164 g/mol | RDKit | |
| Boiling Point | 107-111 °C @ Press: 17 Torr | CAS Common Chemistry |
| Canonical SMILES | N#CCC=1C(F)=C(F)C(F)=C(F)C1F | CAS Common Chemistry |
| InChI | InChI=1S/C8H2F5N/c9-4-3(1-2-14)5(10)7(12)8(13)6(4)11/h1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=YDNOJUAQBFXZCR-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,3,4,5,6-Pentafluorobenzeneacetonitrile | CAS Common Chemistry |
| Heavy Atom Count | 14 | 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 | 2.44818 | RDKit |
| Molar Refractivity | 35.54900000000001 | RDKit |
