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Molecule
Fluoroglycofen
CAS: 77501-60-1 · C16H9ClF3NO7
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 77501-60-1
- Molecular Formula
- C16H9ClF3NO7
- Molecular Mass
- 419.70 g/mol
Identifiers
CAS Registry Number
77501-60-1
SMILES
O=C(O)COC(=O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-]
InChI Key
DHAHEVIQIYRFRG-UHFFFAOYSA-N
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)
Names and Synonyms
- Fluoroglycofen Synonym
- Benzoic acid, 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitro-, carboxymethyl ester Synonym
- Fluoroglycofen Synonym
- Benzofluorfen Synonym
- Yisuofucaomi Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 419.70 g/mol | CAS Common Chemistry |
| 419.69500000000005 g/mol | RDKit | |
| 419.695 g/mol | RDKit | |
| 419.692 g/mol | chempirical lib | |
| 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 |
| 111.13 Ų | chempirical lib | |
| LogP | 4.300700000000002 | RDKit |
| 4.3007 | RDKit | |
| Molar Refractivity | 87.54270000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 419.00196396800004 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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| 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 = 419.70 g/mol. Edit any field — others recompute live.
