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Molecule
4-Nitrobenzotrifluoride
CAS: 402-54-0 · C7H4F3NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 402-54-0
- Molecular Formula
- C7H4F3NO2
- Molecular Mass
- 191.11 g/mol
Identifiers
CAS Registry Number
402-54-0
SMILES
O=[N+]([O-])c1ccc(C(F)(F)F)cc1
InChI Key
XKYLCLMYQDFGKO-UHFFFAOYSA-N
InChI
InChI=1S/C7H4F3NO2/c8-7(9,10)5-1-3-6(4-2-5)11(12)13/h1-4H
Names and Synonyms
- 4-Nitrobenzotrifluoride Synonym
- Benzene, 1-nitro-4-(trifluoromethyl)- Synonym
- Toluene, α,α,α-trifluoro-p-nitro- Synonym
- 1-Nitro-4-(trifluoromethyl)benzene Synonym
- p-Nitrobenzotrifluoride Synonym
- α,α,α-Trifluoro-p-nitrotoluene Synonym
- 4-(Trifluoromethyl)nitrobenzene Synonym
- p-Nitro(trifluoromethyl)benzene Synonym
- p-(Trifluoromethyl)nitrobenzene Synonym
- 4-(Trifluoromethyl)-1-nitrobenzene Synonym
- 4-Nitrobenzotrifluoride Synonym
- 4-Nitro-1-(trifluoromethyl)benzene Synonym
- NSC 159121 Synonym
- 4-Nitro(trifluoromethyl)benzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 191.11 g/mol | CAS Common Chemistry |
| 191.10799999999998 g/mol | RDKit | |
| 191.108 g/mol | RDKit | |
| Boiling Point | 82 °C | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)C1=CC=C(C=C1)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C7H4F3NO2/c8-7(9,10)5-1-3-6(4-2-5)11(12)13/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=XKYLCLMYQDFGKO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 39 °C | CAS Common Chemistry |
| Name | 4-Nitrobenzotrifluoride | CAS Common Chemistry |
| Heavy Atom Count | 13 | 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 | 2.613600000000001 | RDKit |
| 2.6136 | RDKit | |
| Molar Refractivity | 38.09840000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 191.019413028 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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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 = 191.11 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H4F3NO2.
