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Cyhalofop-Butyl
CAS: 122008-85-9 | C20H20FNO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
122008-85-9
Molecular Formula:
C20H20FNO4
Molecular Mass:
357.38 g/mol
Names and Synonyms:
Cyhalofop-Butyl
Propanoic acid, 2-[4-(4-cyano-2-fluorophenoxy)phenoxy]-, butyl ester, (2R)-
Propanoic acid, 2-[4-(4-cyano-2-fluorophenoxy)phenoxy]-, butyl ester, (R)-
XDE 537
Cyhalofop-butyl
Clincher
Clincher CA
Identifiers:
SMILES:
CCCCOC(=O)[C@@H](C)Oc1ccc(Oc2ccc(C#N)cc2F)cc1
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
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 | 357.38 g/mol | CAS Common Chemistry |
| 357.38100000000003 g/mol | RDKit | |
| 357.13763634000003 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 |
| LogP | 4.600280000000004 | RDKit |
| Molar Refractivity | 93.58800000000005 | RDKit |
