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Molecule
Cyhalofop-Butyl
CAS: 122008-85-9 · C20H20FNO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 122008-85-9
- Molecular Formula
- C20H20FNO4
- Molecular Mass
- 357.38 g/mol
Identifiers
CAS Registry Number
122008-85-9
SMILES
CCCCOC(=O)[C@@H](C)Oc1ccc(Oc2ccc(C#N)cc2F)cc1
InChI Key
TYIYMOAHACZAMQ-CQSZACIVSA-N
InChI
InChI=1S/C20H20FNO4/c1-3-4-11-24-20(23)14(2)25-16-6-8-17(9-7-16)26-19-10-5-15(13-22)12-18(19)21/h5-10,12,14H,3-4,11H2,1-2H3/t14-/m1/s1
Names and Synonyms
- Cyhalofop-Butyl Synonym
- Propanoic acid, 2-[4-(4-cyano-2-fluorophenoxy)phenoxy]-, butyl ester, (2R)- Synonym
- Propanoic acid, 2-[4-(4-cyano-2-fluorophenoxy)phenoxy]-, butyl ester, (R)- Synonym
- XDE 537 Synonym
- Cyhalofop-butyl Synonym
- Clincher Synonym
- Clincher CA Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 357.38 g/mol | CAS Common Chemistry |
| 357.38100000000003 g/mol | RDKit | |
| 357.381 g/mol | RDKit | |
| Canonical SMILES | N#CC1=CC=C(OC2=CC=C(OC(C(=O)OCCCC)C)C=C2)C(F)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C20H20FNO4/c1-3-4-11-24-20(23)14(2)25-16-6-8-17(9-7-16)26-19-10-5-15(13-22)12-18(19)21/h5-10,12,14H,3-4,11H2,1-2H3/t14-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=TYIYMOAHACZAMQ-CQSZACIVSA-N | CAS Common Chemistry |
| Name | Cyhalofop-butyl | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 68.55000000000001 Ų | RDKit |
| 68.55 Ų | RDKit | |
| LogP | 4.600280000000004 | RDKit |
| 4.6003 | RDKit | |
| Molar Refractivity | 93.58800000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 357.13763634000003 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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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 = 357.38 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C20H20FNO4.
