Back to Search
Molecule
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
Identifiers
CAS Registry Number
26129-32-8
SMILES
CC(Oc1ccc(Oc2ccc(Cl)cc2)cc1)C(=O)O
InChI Key
BSFAVVHPEZCASB-UHFFFAOYSA-N
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)
Names and Synonyms
- Clofop Synonym
- Propanoic acid, 2-[4-(4-chlorophenoxy)phenoxy]- Synonym
- Propionic acid, 2-[p-(p-chlorophenoxy)phenoxy]- Synonym
- 2-[4-(4-Chlorophenoxy)phenoxy]propanoic acid Synonym
- HCG 004 Synonym
- HOE 19453 Synonym
- LF 479 Synonym
- 2-[4-(4-Chlorophenoxy)phenoxy]propionic acid Synonym
- Clofop Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 292.72 g/mol | CAS Common Chemistry |
| 292.718 g/mol | RDKit | |
| 292.715 g/mol | chempirical lib | |
| 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 |
| 55.76 Ų | RDKit | |
| LogP | 3.984200000000003 | RDKit |
| 3.9842 | RDKit | |
| Molar Refractivity | 75.69380000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1333 | RDKit |
| 0.13 | chempirical lib | |
| Exact Mass | 292.050236576 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 292.72 g/mol. Edit any field — others recompute live.
