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3,5-Bis(Trifluoromethyl)Benzonitrile
CAS: 27126-93-8 | C9H3F6N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
27126-93-8
Molecular Formula:
C9H3F6N
Molecular Mass:
239.12 g/mol
Names and Synonyms:
3,5-Bis(Trifluoromethyl)Benzonitrile
Benzonitrile, 3,5-bis(trifluoromethyl)-
3,5-Bis(trifluoromethyl)benzonitrile
NSC 88316
3,5-Bis(trifluoromethyl)-1-cyanobenzene
2-Cyano-3,5-bis(trifluoromethyl)benzene
Identifiers:
SMILES:
N#Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChI:
InChI=1S/C9H3F6N/c10-8(11,12)6-1-5(4-16)2-7(3-6)9(13,14)15/h1-3H
Key Properties
Melting Point
16-17 °C
CAS Common Chemistry
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 | 239.12 g/mol | CAS Common Chemistry |
| 239.11799999999997 g/mol | RDKit | |
| 239.016968416 g/mol | RDKit | |
| Canonical SMILES | N#CC=1C=C(C=C(C1)C(F)(F)F)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C9H3F6N/c10-8(11,12)6-1-5(4-16)2-7(3-6)9(13,14)15/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=CZKHHAOIHXHOSR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 16-17 °C | CAS Common Chemistry |
| Name | 3,5-Bis(trifluoromethyl)benzonitrile | CAS Common Chemistry |
| Heavy Atom Count | 16 | 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 | 3.59588 | RDKit |
| Molar Refractivity | 41.161 | RDKit |
