Back to Search
Acetic Acid, 2,2,2-Trifluoro-, 4-Nitrophenyl Ester
CAS: 658-78-6 | C8H4F3NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
658-78-6
Molecular Formula:
C8H4F3NO4
Molecular Mass:
235.12 g/mol
Names and Synonyms:
Acetic Acid, 2,2,2-Trifluoro-, 4-Nitrophenyl Ester
Acetic acid, 2,2,2-trifluoro-, 4-nitrophenyl ester
Acetic acid, trifluoro-, p-nitrophenyl ester
Acetic acid, trifluoro-, 4-nitrophenyl ester
Trifluoroacetic acid p-nitrophenyl ester
4-Nitrophenyl trifluoroacetate
p-Nitrophenyl trifluoroacetate
NSC 93909
(4-Nitrophenyl) 2,2,2-trifluoroacetate
Identifiers:
SMILES:
O=C(Oc1ccc([N+](=O)[O-])cc1)C(F)(F)F
InChI:
InChI=1S/C8H4F3NO4/c9-8(10,11)7(13)16-6-3-1-5(2-4-6)12(14)15/h1-4H
Key Properties
Melting Point
37-39 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 235.12 g/mol | CAS Common Chemistry |
| 235.11699999999996 g/mol | RDKit | |
| 235.009242268 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 |
| LogP | 2.0625 | RDKit |
| Molar Refractivity | 44.78640000000001 | RDKit |
