Back to Search
Pentafluorobenzonitrile
CAS: 773-82-0 | C7F5N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
773-82-0
Molecular Formula:
C7F5N
Molecular Mass:
193.07 g/mol
Names and Synonyms:
Pentafluorobenzonitrile
Benzonitrile, 2,3,4,5,6-pentafluoro-
Benzonitrile, pentafluoro-
2,3,4,5,6-Pentafluorobenzonitrile
Pentafluorobenzonitrile
Perfluorobenzonitrile
Pentafluorocyanobenzene
Cyanopentafluorobenzene
Pentafluorophenyl cyanide
NSC 88294
Identifiers:
SMILES:
N#Cc1c(F)c(F)c(F)c(F)c1F
InChI:
InChI=1S/C7F5N/c8-3-2(1-13)4(9)6(11)7(12)5(3)10
Key Properties
Boiling Point
162 °C
CAS Common Chemistry
Melting Point
2.4 °C
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 | 193.07 g/mol | CAS Common Chemistry |
| 193.07399999999996 g/mol | RDKit | |
| 192.9950901 g/mol | RDKit | |
| Boiling Point | 162 °C | CAS Common Chemistry |
| Canonical SMILES | N#CC=1C(F)=C(F)C(F)=C(F)C1F | CAS Common Chemistry |
| InChI | InChI=1S/C7F5N/c8-3-2(1-13)4(9)6(11)7(12)5(3)10 | CAS Common Chemistry |
| InChI Key | InChIKey=YXWJGZQOGXGSSC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 2.4 °C | CAS Common Chemistry |
| Name | Pentafluorobenzonitrile | CAS Common Chemistry |
| Heavy Atom Count | 13 | 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 | 2.25378 | RDKit |
| Molar Refractivity | 30.947000000000006 | RDKit |
