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2-[4-(Phenylmethoxy)Phenoxy]Acetic Acid
CAS: 38559-92-1 | C15H14O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
38559-92-1
Molecular Formula:
C15H14O4
Molecular Mass:
258.27 g/mol
Names and Synonyms:
2-[4-(Phenylmethoxy)Phenoxy]Acetic Acid
Acetic acid, 2-[4-(phenylmethoxy)phenoxy]-
Acetic acid, [4-(phenylmethoxy)phenoxy]-
Acetic acid, [p-(benzyloxy)phenoxy]-
2-[4-(Phenylmethoxy)phenoxy]acetic acid
4-(Benzyloxy)phenoxyacetic acid
2-[4-(Benzyloxy)phenoxy]acetic acid
Identifiers:
SMILES:
O=C(O)COc1ccc(OCc2ccccc2)cc1
InChI:
InChI=1S/C15H14O4/c16-15(17)11-19-14-8-6-13(7-9-14)18-10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,16,17)
Key Properties
Melting Point
140 °C @ Solvent: Methanol
CAS Common Chemistry
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 | 258.27 g/mol | CAS Common Chemistry |
| 258.27299999999997 g/mol | RDKit | |
| 258.089208928 g/mol | RDKit | |
| Canonical SMILES | O=C(O)COC1=CC=C(OCC=2C=CC=CC2)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C15H14O4/c16-15(17)11-19-14-8-6-13(7-9-14)18-10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,16,17) | CAS Common Chemistry |
| InChI Key | InChIKey=VXMSXBVTUNOSLL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 140 °C @ Solvent: Methanol | CAS Common Chemistry |
| Name | 2-[4-(Phenylmethoxy)phenoxy]acetic acid | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 55.760000000000005 Ų | RDKit |
| LogP | 2.729000000000001 | RDKit |
| Molar Refractivity | 70.34680000000003 | RDKit |
