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Molecule
2-[4-(Phenylmethoxy)Phenoxy]Acetic Acid
CAS: 38559-92-1 · C15H14O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 38559-92-1
- Molecular Formula
- C15H14O4
- Molecular Mass
- 258.27 g/mol
Identifiers
CAS Registry Number
38559-92-1
SMILES
O=C(O)COc1ccc(OCc2ccccc2)cc1
InChI Key
VXMSXBVTUNOSLL-UHFFFAOYSA-N
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)
Names and Synonyms
- 2-[4-(Phenylmethoxy)Phenoxy]Acetic Acid Synonym
- Acetic acid, 2-[4-(phenylmethoxy)phenoxy]- Synonym
- Acetic acid, [4-(phenylmethoxy)phenoxy]- Synonym
- Acetic acid, [p-(benzyloxy)phenoxy]- Synonym
- 2-[4-(Phenylmethoxy)phenoxy]acetic acid Synonym
- 4-(Benzyloxy)phenoxyacetic acid Synonym
- 2-[4-(Benzyloxy)phenoxy]acetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 258.27 g/mol | CAS Common Chemistry |
| 258.27299999999997 g/mol | RDKit | |
| 258.273 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 |
| 55.76 Ų | RDKit | |
| LogP | 2.729000000000001 | RDKit |
| 2.729 | RDKit | |
| Molar Refractivity | 70.34680000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1333 | RDKit |
| 0.13 | chempirical lib | |
| Exact Mass | 258.089208928 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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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 = 258.27 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H14O4.
