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Molecule
4-[(Trifluoromethyl)Sulfonyl]Benzonitrile
CAS: 312-21-0 · C8H4F3NO2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 312-21-0
- Molecular Formula
- C8H4F3NO2S
- Molecular Mass
- 235.19 g/mol
Identifiers
CAS Registry Number
312-21-0
SMILES
N#Cc1ccc(S(=O)(=O)C(F)(F)F)cc1
InChI Key
UHCGSMMNICMDIX-UHFFFAOYSA-N
InChI
InChI=1S/C8H4F3NO2S/c9-8(10,11)15(13,14)7-3-1-6(5-12)2-4-7/h1-4H
Names and Synonyms
- 4-[(Trifluoromethyl)Sulfonyl]Benzonitrile Synonym
- Benzonitrile, 4-[(trifluoromethyl)sulfonyl]- Synonym
- 4-[(Trifluoromethyl)sulfonyl]benzonitrile Synonym
- 4-(Trifluoromethylsulfonyl)benzonitrile Synonym
- 4-Cyanophenyl trifluoromethyl sulfone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 235.19 g/mol | CAS Common Chemistry |
| 235.18599999999995 g/mol | RDKit | |
| 235.186 g/mol | RDKit | |
| 235.179 g/mol | chempirical lib | |
| Canonical SMILES | N#CC1=CC=C(C=C1)S(=O)(=O)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C8H4F3NO2S/c9-8(10,11)15(13,14)7-3-1-6(5-12)2-4-7/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=UHCGSMMNICMDIX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 89-90 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | 4-[(Trifluoromethyl)sulfonyl]benzonitrile | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 57.93 Ų | RDKit |
| LogP | 1.8517799999999998 | RDKit |
| 1.8518 | RDKit | |
| 2.03 | chempirical lib | |
| Molar Refractivity | 44.39780000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 234.991484028 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
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 = 235.19 g/mol. Edit any field — others recompute live.
