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Molecule
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
Identifiers
CAS Registry Number
653-30-5
SMILES
N#CCc1c(F)c(F)c(F)c(F)c1F
InChI Key
YDNOJUAQBFXZCR-UHFFFAOYSA-N
InChI
InChI=1S/C8H2F5N/c9-4-3(1-2-14)5(10)7(12)8(13)6(4)11/h1H2
Names and Synonyms
- 2,3,4,5,6-Pentafluorobenzeneacetonitrile Synonym
- Benzeneacetonitrile, 2,3,4,5,6-pentafluoro- Synonym
- Acetonitrile, (pentafluorophenyl)- Synonym
- 2,3,4,5,6-Pentafluorobenzeneacetonitrile Synonym
- (Pentafluorophenyl)acetonitrile Synonym
- Pentafluorobenzyl cyanide Synonym
- 2,3,4,5,6-Pentafluorophenylacetonitrile Synonym
- NSC 612875 Synonym
- 2,3,4,5,6-Pentafluoro-1-(cyanomethyl)benzene Synonym
- 2-(Perfluorophenyl)acetonitrile Synonym
- 2-(2,3,4,5,6-Pentafluorophenyl)acetonitrile Synonym
- 2-(Pentafluorophenyl)acetonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 207.10 g/mol | CAS Common Chemistry |
| 207.10099999999997 g/mol | RDKit | |
| 207.101 g/mol | RDKit | |
| 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 |
| 2.4482 | RDKit | |
| 2.59 | chempirical lib | |
| Molar Refractivity | 35.54900000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 207.010740164 g/mol | RDKit |
| Boiling Point | 107-111 °C @ 17 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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6
5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 207.10 g/mol. Edit any field — others recompute live.
