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Molecule
5-Chloro-2,4,6-Trifluoro-1,3-Benzenedicarbonitrile
CAS: 1897-50-3 · C8ClF3N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1897-50-3
- Molecular Formula
- C8ClF3N2
- Molecular Mass
- 216.55 g/mol
Identifiers
CAS Registry Number
1897-50-3
SMILES
N#Cc1c(F)c(Cl)c(F)c(C#N)c1F
InChI Key
GBKXRWNDORMHSG-UHFFFAOYSA-N
InChI
InChI=1S/C8ClF3N2/c9-5-7(11)3(1-13)6(10)4(2-14)8(5)12
Names and Synonyms
- 5-Chloro-2,4,6-Trifluoro-1,3-Benzenedicarbonitrile Systematic Name
- 1,3-Benzenedicarbonitrile, 5-chloro-2,4,6-trifluoro- Synonym
- Isophthalonitrile, 5-chloro-2,4,6-trifluoro- Synonym
- 5-Chloro-2,4,6-trifluoro-1,3-benzenedicarbonitrile Synonym
- 5-Chloro-2,4,6-trifluoroisophthalonitrile Synonym
- 5-Chloro-2,4,6-trifluoro-1,3-benzodinitrile Synonym
- SDB 028 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 216.55 g/mol | CAS Common Chemistry |
| 216.54899999999998 g/mol | RDKit | |
| 216.549 g/mol | RDKit | |
| 216.546 g/mol | chempirical lib | |
| Canonical SMILES | N#CC1=C(F)C(Cl)=C(F)C(C#N)=C1F | CAS Common Chemistry |
| InChI | InChI=1S/C8ClF3N2/c9-5-7(11)3(1-13)6(10)4(2-14)8(5)12 | CAS Common Chemistry |
| InChI Key | InChIKey=GBKXRWNDORMHSG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 109-110 °C | CAS Common Chemistry |
| Name | 5-Chloro-2,4,6-trifluoro-1,3-benzenedicarbonitrile | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 47.58 Ų | RDKit |
| LogP | 2.5006600000000003 | RDKit |
| 2.5007 | RDKit | |
| Molar Refractivity | 40.756 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 215.97021034 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 |
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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.
External Resources
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MW = 216.55 g/mol. Edit any field — others recompute live.
