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Molecule
5-Chloro-2-Nitrobenzotrifluoride
CAS: 118-83-2 · C7H3ClF3NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 118-83-2
- Molecular Formula
- C7H3ClF3NO2
- Molecular Mass
- 225.55 g/mol
Identifiers
CAS Registry Number
118-83-2
SMILES
O=[N+]([O-])c1ccc(Cl)cc1C(F)(F)F
InChI Key
CFPIGEXZPWTNOR-UHFFFAOYSA-N
InChI
InChI=1S/C7H3ClF3NO2/c8-4-1-2-6(12(13)14)5(3-4)7(9,10)11/h1-3H
Names and Synonyms
- 5-Chloro-2-Nitrobenzotrifluoride Synonym
- Benzene, 4-chloro-1-nitro-2-(trifluoromethyl)- Synonym
- Toluene, 5-chloro-α,α,α-trifluoro-2-nitro- Synonym
- 4-Chloro-1-nitro-2-(trifluoromethyl)benzene Synonym
- 4-Chloro-2-(trifluoromethyl)nitrobenzene Synonym
- 5-Chloro-2-nitrobenzotrifluoride Synonym
- 5-Chloro-2-nitro(trifluoromethyl)benzene Synonym
- 5-Chloro-2-nitro-1-(trifluoromethyl)benzene Synonym
- 5-Chloro-α,α,α-trifluoro-2-nitrotoluene Synonym
- 2-Nitro-5-chlorobenzotrifluoride Synonym
- 4-Nitro-3-trifluoromethyl-1-chlorobenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 225.55 g/mol | CAS Common Chemistry |
| 225.55299999999994 g/mol | RDKit | |
| 225.553 g/mol | RDKit | |
| Boiling Point | 1.526 °C | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)C1=CC=C(Cl)C=C1C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C7H3ClF3NO2/c8-4-1-2-6(12(13)14)5(3-4)7(9,10)11/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=CFPIGEXZPWTNOR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 21-22 °C | CAS Common Chemistry |
| Name | 5-Chloro-2-nitrobenzotrifluoride | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 43.14 Ų | RDKit |
| LogP | 3.2670000000000003 | RDKit |
| 3.267 | RDKit | |
| Molar Refractivity | 43.1084 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 224.980440676 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 225.55 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H3ClF3NO2.
