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Molecule
2,3,6-Trifluorobenzeneacetonitrile
CAS: 114152-21-5 · C8H4F3N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 114152-21-5
- Molecular Formula
- C8H4F3N
- Molecular Mass
- 171.12 g/mol
Identifiers
CAS Registry Number
114152-21-5
SMILES
N#CCc1c(F)ccc(F)c1F
InChI Key
PQIFHBOOYBTJLD-UHFFFAOYSA-N
InChI
InChI=1S/C8H4F3N/c9-6-1-2-7(10)8(11)5(6)3-4-12/h1-2H,3H2
Names and Synonyms
- 2,3,6-Trifluorobenzeneacetonitrile Synonym
- Benzeneacetonitrile, 2,3,6-trifluoro- Synonym
- 2,3,6-Trifluorobenzeneacetonitrile Synonym
- 2-(2,3,6-Trifluorophenyl)acetonitrile Synonym
- 2,3,6-Trifluorophenylacetonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 171.12 g/mol | CAS Common Chemistry |
| 171.12099999999995 g/mol | RDKit | |
| 171.121 g/mol | RDKit | |
| Canonical SMILES | N#CCC=1C(F)=CC=C(F)C1F | CAS Common Chemistry |
| InChI | InChI=1S/C8H4F3N/c9-6-1-2-7(10)8(11)5(6)3-4-12/h1-2H,3H2 | CAS Common Chemistry |
| InChI Key | InChIKey=PQIFHBOOYBTJLD-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,3,6-Trifluorobenzeneacetonitrile | 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 | 1 | RDKit |
| Topological Polar Surface Area | 23.79 Ų | RDKit |
| LogP | 2.1699800000000007 | RDKit |
| 2.17 | RDKit | |
| 2.01 | chempirical lib | |
| Molar Refractivity | 35.63300000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 171.029583788 g/mol | RDKit |
| Boiling Point | 80-85 °C @ 5 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 171.12 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H4F3N.
