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Molecule
Pentafluorobenzonitrile
CAS: 773-82-0 · C7F5N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 773-82-0
- Molecular Formula
- C7F5N
- Molecular Mass
- 193.07 g/mol
Identifiers
CAS Registry Number
773-82-0
SMILES
N#Cc1c(F)c(F)c(F)c(F)c1F
InChI Key
YXWJGZQOGXGSSC-UHFFFAOYSA-N
InChI
InChI=1S/C7F5N/c8-3-2(1-13)4(9)6(11)7(12)5(3)10
Names and Synonyms
- Pentafluorobenzonitrile Synonym
- Benzonitrile, 2,3,4,5,6-pentafluoro- Synonym
- Benzonitrile, pentafluoro- Synonym
- 2,3,4,5,6-Pentafluorobenzonitrile Synonym
- Pentafluorobenzonitrile Synonym
- Perfluorobenzonitrile Synonym
- Pentafluorocyanobenzene Synonym
- Cyanopentafluorobenzene Synonym
- Pentafluorophenyl cyanide Synonym
- NSC 88294 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 193.07 g/mol | CAS Common Chemistry |
| 193.07399999999996 g/mol | RDKit | |
| 193.074 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 |
| 2.2538 | RDKit | |
| 2.2 | chempirical lib | |
| Molar Refractivity | 30.947000000000006 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 192.9950901 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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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.
External Resources
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MW = 193.07 g/mol. Edit any field — others recompute live.
