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Molecule
3,5-Bis(Trifluoromethyl)Benzonitrile
CAS: 27126-93-8 · C9H3F6N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 27126-93-8
- Molecular Formula
- C9H3F6N
- Molecular Mass
- 239.12 g/mol
Identifiers
CAS Registry Number
27126-93-8
SMILES
N#Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChI Key
CZKHHAOIHXHOSR-UHFFFAOYSA-N
InChI
InChI=1S/C9H3F6N/c10-8(11,12)6-1-5(4-16)2-7(3-6)9(13,14)15/h1-3H
Names and Synonyms
- 3,5-Bis(Trifluoromethyl)Benzonitrile Systematic Name
- Benzonitrile, 3,5-bis(trifluoromethyl)- Synonym
- 3,5-Bis(trifluoromethyl)benzonitrile Synonym
- NSC 88316 Synonym
- 3,5-Bis(trifluoromethyl)-1-cyanobenzene Synonym
- 2-Cyano-3,5-bis(trifluoromethyl)benzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 239.12 g/mol | CAS Common Chemistry |
| 239.11799999999997 g/mol | RDKit | |
| 239.118 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 |
| 3.5959 | RDKit | |
| 3.27 | chempirical lib | |
| Molar Refractivity | 41.161 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 239.016968416 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 = 239.12 g/mol. Edit any field — others recompute live.
