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Molecule
5-Fluoro-2-(Trifluoromethyl)Benzonitrile
CAS: 240800-45-7 · C8H3F4N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 240800-45-7
- Molecular Formula
- C8H3F4N
- Molecular Mass
- 189.11 g/mol
Identifiers
CAS Registry Number
240800-45-7
SMILES
N#Cc1cc(F)ccc1C(F)(F)F
InChI Key
SQAZPEKSXOYPDX-UHFFFAOYSA-N
InChI
InChI=1S/C8H3F4N/c9-6-1-2-7(8(10,11)12)5(3-6)4-13/h1-3H
Names and Synonyms
- 5-Fluoro-2-(Trifluoromethyl)Benzonitrile Synonym
- Benzonitrile, 5-fluoro-2-(trifluoromethyl)- Synonym
- 5-Fluoro-2-(trifluoromethyl)benzonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 189.11 g/mol | CAS Common Chemistry |
| 189.11099999999996 g/mol | RDKit | |
| 189.111 g/mol | RDKit | |
| Canonical SMILES | N#CC1=CC(F)=CC=C1C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C8H3F4N/c9-6-1-2-7(8(10,11)12)5(3-6)4-13/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=SQAZPEKSXOYPDX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-Fluoro-2-(trifluoromethyl)benzonitrile | 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 | 2.7161800000000005 | RDKit |
| 2.7162 | RDKit | |
| Molar Refractivity | 36.11700000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 189.020161976 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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.
External Resources
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MW = 189.11 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H3F4N.
