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Molecule
2,4,5-Trifluorobenzonitrile
CAS: 98349-22-5 · C7H2F3N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 98349-22-5
- Molecular Formula
- C7H2F3N
- Molecular Mass
- 157.09 g/mol
Identifiers
CAS Registry Number
98349-22-5
SMILES
N#Cc1cc(F)c(F)cc1F
InChI Key
DLKNOGQOOZFICZ-UHFFFAOYSA-N
InChI
InChI=1S/C7H2F3N/c8-5-2-7(10)6(9)1-4(5)3-11/h1-2H
Names and Synonyms
- 2,4,5-Trifluorobenzonitrile Systematic Name
- Benzonitrile, 2,4,5-trifluoro- Synonym
- 2,4,5-Trifluorobenzonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 157.09 g/mol | CAS Common Chemistry |
| 157.094 g/mol | RDKit | |
| Canonical SMILES | N#CC1=CC(F)=C(F)C=C1F | CAS Common Chemistry |
| InChI | InChI=1S/C7H2F3N/c8-5-2-7(10)6(9)1-4(5)3-11/h1-2H | CAS Common Chemistry |
| InChI Key | InChIKey=DLKNOGQOOZFICZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,4,5-Trifluorobenzonitrile | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | 1.97558 | RDKit |
| 1.9756 | RDKit | |
| Molar Refractivity | 31.031000000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 157.013933724 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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| 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 = 157.09 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H2F3N.
