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Fluoroglycofen-Ethyl
CAS: 77501-90-7 | C18H13ClF3NO7
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
77501-90-7
Molecular Formula:
C18H13ClF3NO7
Molecular Mass:
447.75 g/mol
Names and Synonyms:
Fluoroglycofen-Ethyl
Benzoic acid, 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitro-, 2-ethoxy-2-oxoethyl ester
Fluoroglycofen-ethyl
Compete
RH 0265
Simtar
2-Ethoxy-2-oxoethyl 5-(2-chloro-4-(trifluoromethyl)phenoxy)-2-nitrobenzoate
Identifiers:
SMILES:
CCOC(=O)COC(=O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-]
InChI:
InChI=1S/C18H13ClF3NO7/c1-2-28-16(24)9-29-17(25)12-8-11(4-5-14(12)23(26)27)30-15-6-3-10(7-13(15)19)18(20,21)22/h3-8H,2,9H2,1H3
Key Properties
Melting Point
65 °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 | 447.75 g/mol | CAS Common Chemistry |
| 447.74900000000014 g/mol | RDKit | |
| 447.03326409600004 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC(=O)OCC)C1=CC(OC2=CC=C(C=C2Cl)C(F)(F)F)=CC=C1N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C18H13ClF3NO7/c1-2-28-16(24)9-29-17(25)12-8-11(4-5-14(12)23(26)27)30-15-6-3-10(7-13(15)19)18(20,21)22/h3-8H,2,9H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IPPAUTOBDWNELX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 65 °C | CAS Common Chemistry |
| Name | Fluoroglycofen-ethyl | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 104.97 Ų | RDKit |
| LogP | 4.779200000000003 | RDKit |
| Molar Refractivity | 96.53990000000003 | RDKit |
