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Molecule
4-Benzyloxyphenylacetic Acid
CAS: 6547-53-1 · C15H14O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6547-53-1
- Molecular Formula
- C15H14O3
- Molecular Mass
- 242.27 g/mol
Identifiers
CAS Registry Number
6547-53-1
SMILES
O=C(O)Cc1ccc(OCc2ccccc2)cc1
InChI Key
XJHGAJLIKDAOPE-UHFFFAOYSA-N
InChI
InChI=1S/C15H14O3/c16-15(17)10-12-6-8-14(9-7-12)18-11-13-4-2-1-3-5-13/h1-9H,10-11H2,(H,16,17)
Names and Synonyms
- 4-Benzyloxyphenylacetic Acid Synonym
- Benzeneacetic acid, 4-(phenylmethoxy)- Synonym
- Acetic acid, [p-(benzyloxy)phenyl]- Synonym
- 4-(Phenylmethoxy)benzeneacetic acid Synonym
- 4-Benzyloxyphenylacetic acid Synonym
- p-Benzyloxyphenylacetic acid Synonym
- 2-(4-Benzyloxyphenyl)acetic acid Synonym
- NSC 134561 Synonym
- 2-(4-Phenylmethoxyphenyl)acetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 242.27 g/mol | CAS Common Chemistry |
| 242.274 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CC1=CC=C(OCC=2C=CC=CC2)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C15H14O3/c16-15(17)10-12-6-8-14(9-7-12)18-11-13-4-2-1-3-5-13/h1-9H,10-11H2,(H,16,17) | CAS Common Chemistry |
| InChI Key | InChIKey=XJHGAJLIKDAOPE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 114 °C | CAS Common Chemistry |
| Name | 4-Benzyloxyphenylacetic acid | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | 2.8927000000000014 | RDKit |
| 2.8927 | RDKit | |
| Molar Refractivity | 68.55580000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1333 | RDKit |
| 0.13 | chempirical lib | |
| Exact Mass | 242.094294308 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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 = 242.27 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H14O3.
