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Lactofen
CAS: 77501-63-4 | C19H15ClF3NO7
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
77501-63-4
Molecular Formula:
C19H15ClF3NO7
Molecular Mass:
461.78 g/mol
Names and Synonyms:
Lactofen
Benzoic acid, 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitro-, 2-ethoxy-1-methyl-2-oxoethyl ester
2-Ethoxy-1-methyl-2-oxoethyl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate
PPG 844
Cobra
Cobra (herbicide)
Lactofen
Phoenix
Phoenix (herbicide)
Identifiers:
SMILES:
CCOC(=O)C(C)OC(=O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-]
InChI:
InChI=1S/C19H15ClF3NO7/c1-3-29-17(25)10(2)30-18(26)13-9-12(5-6-15(13)24(27)28)31-16-7-4-11(8-14(16)20)19(21,22)23/h4-10H,3H2,1-2H3
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 | 461.78 g/mol | CAS Common Chemistry |
| 461.77600000000007 g/mol | RDKit | |
| 461.04891416000004 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Lactofen | CAS Common Chemistry |
| Canonical SMILES | O=C(OC(C(=O)OCC)C)C1=CC(OC2=CC=C(C=C2Cl)C(F)(F)F)=CC=C1N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C19H15ClF3NO7/c1-3-29-17(25)10(2)30-18(26)13-9-12(5-6-15(13)24(27)28)31-16-7-4-11(8-14(16)20)19(21,22)23/h4-10H,3H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CONWAEURSVPLRM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Lactofen | CAS Common Chemistry |
| Heavy Atom Count | 31 | 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 | 5.1677000000000035 | RDKit |
| Molar Refractivity | 101.13490000000003 | RDKit |
