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2-[[[3-(Trifluoromethyl)Phenyl]Methyl]Sulfonyl]Acetonitrile
CAS: 175276-81-0 | C10H8F3NO2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
175276-81-0
Molecular Formula:
C10H8F3NO2S
Molecular Mass:
263.24 g/mol
Names and Synonyms:
2-[[[3-(Trifluoromethyl)Phenyl]Methyl]Sulfonyl]Acetonitrile
Acetonitrile, 2-[[[3-(trifluoromethyl)phenyl]methyl]sulfonyl]-
Acetonitrile, [[[3-(trifluoromethyl)phenyl]methyl]sulfonyl]-
2-[[[3-(Trifluoromethyl)phenyl]methyl]sulfonyl]acetonitrile
[[3-(Trifluoromethyl)benzyl]sulfonyl]acetonitrile
2-((3-(Trifluoromethyl)benzyl)sulfonyl)acetonitrile
Identifiers:
SMILES:
N#CCS(=O)(=O)Cc1cccc(C(F)(F)F)c1
InChI:
InChI=1S/C10H8F3NO2S/c11-10(12,13)9-3-1-2-8(6-9)7-17(15,16)5-4-14/h1-3,6H,5,7H2
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 263.24 g/mol | CAS Common Chemistry |
| 263.23999999999995 g/mol | RDKit | |
| 263.022784156 g/mol | RDKit | |
| Canonical SMILES | N#CCS(=O)(=O)CC1=CC=CC(=C1)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C10H8F3NO2S/c11-10(12,13)9-3-1-2-8(6-9)7-17(15,16)5-4-14/h1-3,6H,5,7H2 | CAS Common Chemistry |
| InChI Key | InChIKey=MXAFRLGCENSSSL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-[[[3-(Trifluoromethyl)phenyl]methyl]sulfonyl]acetonitrile | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 57.93 Ų | RDKit |
| LogP | 2.1437800000000005 | RDKit |
| Molar Refractivity | 54.54780000000001 | RDKit |
