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Clofop
CAS: 26129-32-8 | C15H13ClO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
26129-32-8
Molecular Formula:
C15H13ClO4
Molecular Mass:
292.72 g/mol
Names and Synonyms:
Clofop
Propanoic acid, 2-[4-(4-chlorophenoxy)phenoxy]-
Propionic acid, 2-[p-(p-chlorophenoxy)phenoxy]-
2-[4-(4-Chlorophenoxy)phenoxy]propanoic acid
HCG 004
HOE 19453
LF 479
2-[4-(4-Chlorophenoxy)phenoxy]propionic acid
Clofop
Identifiers:
SMILES:
CC(Oc1ccc(Oc2ccc(Cl)cc2)cc1)C(=O)O
InChI:
InChI=1S/C15H13ClO4/c1-10(15(17)18)19-12-6-8-14(9-7-12)20-13-4-2-11(16)3-5-13/h2-10H,1H3,(H,17,18)
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 | 292.72 g/mol | CAS Common Chemistry |
| 292.718 g/mol | RDKit | |
| 292.050236576 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(OC1=CC=C(OC2=CC=C(Cl)C=C2)C=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C15H13ClO4/c1-10(15(17)18)19-12-6-8-14(9-7-12)20-13-4-2-11(16)3-5-13/h2-10H,1H3,(H,17,18) | CAS Common Chemistry |
| InChI Key | InChIKey=BSFAVVHPEZCASB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Clofop | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 55.760000000000005 Ų | RDKit |
| LogP | 3.984200000000003 | RDKit |
| Molar Refractivity | 75.69380000000004 | RDKit |
