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Fluoroglycofen
CAS: 77501-60-1 | C16H9ClF3NO7
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
77501-60-1
Molecular Formula:
C16H9ClF3NO7
Molecular Mass:
419.70 g/mol
Names and Synonyms:
Fluoroglycofen
Benzoic acid, 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitro-, carboxymethyl ester
Fluoroglycofen
Benzofluorfen
Yisuofucaomi
Identifiers:
SMILES:
O=C(O)COC(=O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-]
InChI:
InChI=1S/C16H9ClF3NO7/c17-11-5-8(16(18,19)20)1-4-13(11)28-9-2-3-12(21(25)26)10(6-9)15(24)27-7-14(22)23/h1-6H,7H2,(H,22,23)
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 | 419.70 g/mol | CAS Common Chemistry |
| 419.69500000000005 g/mol | RDKit | |
| 419.00196396800004 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC(=O)O)C1=CC(OC2=CC=C(C=C2Cl)C(F)(F)F)=CC=C1N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C16H9ClF3NO7/c17-11-5-8(16(18,19)20)1-4-13(11)28-9-2-3-12(21(25)26)10(6-9)15(24)27-7-14(22)23/h1-6H,7H2,(H,22,23) | CAS Common Chemistry |
| InChI Key | InChIKey=DHAHEVIQIYRFRG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Fluoroglycofen | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 115.97 Ų | RDKit |
| LogP | 4.300700000000002 | RDKit |
| Molar Refractivity | 87.54270000000002 | RDKit |
