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Molecule
2,2,3,3,4,4,5,5-Octafluorohexanedinitrile
CAS: 376-53-4 · C6F8N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 376-53-4
- Molecular Formula
- C6F8N2
- Molecular Mass
- 252.06 g/mol
Identifiers
CAS Registry Number
376-53-4
SMILES
N#CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C#N
InChI Key
PZIVXXORSILYOQ-UHFFFAOYSA-N
InChI
InChI=1S/C6F8N2/c7-3(8,1-15)5(11,12)6(13,14)4(9,10)2-16
Names and Synonyms
- 2,2,3,3,4,4,5,5-Octafluorohexanedinitrile Systematic Name
- Hexanedinitrile, 2,2,3,3,4,4,5,5-octafluoro- Synonym
- Hexanedinitrile, octafluoro- Synonym
- 2,2,3,3,4,4,5,5-Octafluorohexanedinitrile Synonym
- Perfluoroadiponitrile Synonym
- Perfluoroadipic acid dinitrile Synonym
- Octafluoroadiponitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 252.06 g/mol | CAS Common Chemistry |
| 252.06399999999996 g/mol | RDKit | |
| 252.064 g/mol | RDKit | |
| Boiling Point | 63 °C | CAS Common Chemistry |
| Canonical SMILES | N#CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C#N | CAS Common Chemistry |
| InChI | InChI=1S/C6F8N2/c7-3(8,1-15)5(11,12)6(13,14)4(9,10)2-16 | CAS Common Chemistry |
| InChI Key | InChIKey=PZIVXXORSILYOQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,2,3,3,4,4,5,5-Octafluorohexanedinitrile | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 47.58 Ų | RDKit |
| LogP | 2.5747600000000004 | RDKit |
| 2.5748 | RDKit | |
| Molar Refractivity | 31.014000000000003 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 251.99337376 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
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MW = 252.06 g/mol. Edit any field — others recompute live.
