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Molecule
2-(Benzyloxy)Phenylacetic Acid
CAS: 22047-88-7 · C15H14O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 22047-88-7
- Molecular Formula
- C15H14O3
- Molecular Mass
- 242.27 g/mol
Identifiers
CAS Registry Number
22047-88-7
SMILES
O=C(O)Cc1ccccc1OCc1ccccc1
InChI Key
VFYKRBZHJFJOGQ-UHFFFAOYSA-N
InChI
InChI=1S/C15H14O3/c16-15(17)10-13-8-4-5-9-14(13)18-11-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,16,17)
Names and Synonyms
- 2-(Benzyloxy)Phenylacetic Acid Systematic Name
- Benzeneacetic acid, 2-(phenylmethoxy)- Synonym
- Acetic acid, [o-(benzyloxy)phenyl]- Synonym
- 2-(Phenylmethoxy)benzeneacetic acid Synonym
- o-(Benzyloxy)phenylacetic acid Synonym
- 2-(Benzyloxy)phenylacetic acid Synonym
- 2-Phenylmethoxybenzeneacetic acid Synonym
- 2-(2-(Benzyloxy)phenyl)acetic acid Synonym
- 2-[2-(Benzyloxy)phenyl]acetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 242.27 g/mol | CAS Common Chemistry |
| 242.27399999999997 g/mol | RDKit | |
| 242.274 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CC=1C=CC=CC1OCC=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C15H14O3/c16-15(17)10-13-8-4-5-9-14(13)18-11-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,16,17) | CAS Common Chemistry |
| InChI Key | InChIKey=VFYKRBZHJFJOGQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 97-99 °C | CAS Common Chemistry |
| Name | 2-(Benzyloxy)phenylacetic 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.
