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2,2,3,3,4,4,4-Heptafluorobutanenitrile
CAS: 375-00-8 | C4F7N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
375-00-8
Molecular Formula:
C4F7N
Molecular Mass:
195.04 g/mol
Names and Synonyms:
2,2,3,3,4,4,4-Heptafluorobutanenitrile
Butanenitrile, 2,2,3,3,4,4,4-heptafluoro-
Butyronitrile, heptafluoro-
Butanenitrile, heptafluoro-
2,2,3,3,4,4,4-Heptafluorobutanenitrile
Heptafluoropropyl cyanide
Heptafluorobutyronitrile
Perfluorobutyronitrile
Heptafluorobutanenitrile
Identifiers:
SMILES:
N#CC(F)(F)C(F)(F)C(F)(F)F
InChI:
InChI=1S/C4F7N/c5-2(6,1-12)3(7,8)4(9,10)11
Key Properties
Boiling Point
1 °C @ Press: 757 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 | 195.04 g/mol | CAS Common Chemistry |
| 195.03699999999998 g/mol | RDKit | |
| 194.99189654 g/mol | RDKit | |
| Boiling Point | 1 °C @ Press: 757 Torr | CAS Common Chemistry |
| Canonical SMILES | N#CC(F)(F)C(F)(F)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C4F7N/c5-2(6,1-12)3(7,8)4(9,10)11 | CAS Common Chemistry |
| InChI Key | InChIKey=BOZRBIJGLJJPRF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,2,3,3,4,4,4-Heptafluorobutanenitrile | 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 | 0 | RDKit |
| Topological Polar Surface Area | 23.79 Ų | RDKit |
| LogP | 2.34288 | RDKit |
| Molar Refractivity | 21.562 | RDKit |
