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Molecule
4-Chloro-3-(Trifluoromethyl)Benzonitrile
CAS: 1735-54-2 · C8H3ClF3N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1735-54-2
- Molecular Formula
- C8H3ClF3N
- Molecular Mass
- 205.57 g/mol
Identifiers
CAS Registry Number
1735-54-2
SMILES
N#Cc1ccc(Cl)c(C(F)(F)F)c1
InChI Key
VBPYHJRQZZCFCW-UHFFFAOYSA-N
InChI
InChI=1S/C8H3ClF3N/c9-7-2-1-5(4-13)3-6(7)8(10,11)12/h1-3H
Names and Synonyms
- 4-Chloro-3-(Trifluoromethyl)Benzonitrile Synonym
- Benzonitrile, 4-chloro-3-(trifluoromethyl)- Synonym
- m-Tolunitrile, 4-chloro-α,α,α-trifluoro- Synonym
- 4-Chloro-3-(trifluoromethyl)benzonitrile Synonym
- 3-(Trifluoromethyl)-4-chlorobenzonitrile Synonym
- 2-Chloro-5-cyanobenzotrifluoride Synonym
- 4-Chloro-α,α,α-trifluoro-m-tolunitrile Synonym
- 4-Chloro-3-trifluoromethylbenzonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 205.57 g/mol | CAS Common Chemistry |
| 205.56599999999997 g/mol | RDKit | |
| 205.566 g/mol | RDKit | |
| 205.563 g/mol | chempirical lib | |
| Canonical SMILES | N#CC1=CC=C(Cl)C(=C1)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C8H3ClF3N/c9-7-2-1-5(4-13)3-6(7)8(10,11)12/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=VBPYHJRQZZCFCW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Chloro-3-(trifluoromethyl)benzonitrile | CAS Common Chemistry |
| Heavy Atom Count | 13 | 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 | 3.230480000000001 | RDKit |
| 3.2305 | RDKit | |
| Molar Refractivity | 41.169 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 204.990611436 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 205.57 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H3ClF3N.
