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Molecule
Acetic Acid, 2,2,2-Trifluoro-, 4-Nitrophenyl Ester
CAS: 658-78-6 · C8H4F3NO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 658-78-6
- Molecular Formula
- C8H4F3NO4
- Molecular Mass
- 235.12 g/mol
Identifiers
CAS Registry Number
658-78-6
SMILES
O=C(Oc1ccc([N+](=O)[O-])cc1)C(F)(F)F
InChI Key
JFOIBTLTZWOAIC-UHFFFAOYSA-N
InChI
InChI=1S/C8H4F3NO4/c9-8(10,11)7(13)16-6-3-1-5(2-4-6)12(14)15/h1-4H
Names and Synonyms
- Acetic Acid, 2,2,2-Trifluoro-, 4-Nitrophenyl Ester Synonym
- Acetic acid, 2,2,2-trifluoro-, 4-nitrophenyl ester Synonym
- Acetic acid, trifluoro-, p-nitrophenyl ester Synonym
- Acetic acid, trifluoro-, 4-nitrophenyl ester Synonym
- Trifluoroacetic acid p-nitrophenyl ester Synonym
- 4-Nitrophenyl trifluoroacetate Synonym
- p-Nitrophenyl trifluoroacetate Synonym
- NSC 93909 Synonym
- (4-Nitrophenyl) 2,2,2-trifluoroacetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 235.12 g/mol | CAS Common Chemistry |
| 235.11699999999996 g/mol | RDKit | |
| 235.117 g/mol | RDKit | |
| Canonical SMILES | O=C(OC1=CC=C(C=C1)N(=O)=O)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C8H4F3NO4/c9-8(10,11)7(13)16-6-3-1-5(2-4-6)12(14)15/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=JFOIBTLTZWOAIC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 37-39 °C | CAS Common Chemistry |
| Name | Acetic acid, 2,2,2-trifluoro-, 4-nitrophenyl ester | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 69.44 Ų | RDKit |
| 64.6 Ų | chempirical lib | |
| LogP | 2.0625 | RDKit |
| Molar Refractivity | 44.78640000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 235.009242268 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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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 = 235.12 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H4F3NO4.
