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Molecule
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
Identifiers
CAS Registry Number
77501-63-4
SMILES
CCOC(=O)C(C)OC(=O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-]
InChI Key
CONWAEURSVPLRM-UHFFFAOYSA-N
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
Names and Synonyms
- Lactofen Synonym
- Benzoic acid, 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitro-, 2-ethoxy-1-methyl-2-oxoethyl ester Synonym
- 2-Ethoxy-1-methyl-2-oxoethyl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate Synonym
- PPG 844 Synonym
- Cobra Synonym
- Cobra (herbicide) Synonym
- Lactofen Synonym
- Phoenix Synonym
- Phoenix (herbicide) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 461.78 g/mol | CAS Common Chemistry |
| 461.77600000000007 g/mol | RDKit | |
| 461.776 g/mol | RDKit | |
| 461.773 g/mol | chempirical lib | |
| 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 |
| 100.13 Ų | chempirical lib | |
| LogP | 5.1677000000000035 | RDKit |
| 5.1677 | RDKit | |
| Molar Refractivity | 101.13490000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2632 | RDKit |
| 0.26 | chempirical lib | |
| Exact Mass | 461.04891416000004 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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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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40
20
0 ppm
| 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 = 461.78 g/mol. Edit any field — others recompute live.
