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Molecule
Methoxyphenylacetic Acid
CAS: 7021-09-2 · C9H10O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 7021-09-2
- Molecular Formula
- C9H10O3
- Molecular Mass
- 166.18 g/mol
Identifiers
CAS Registry Number
7021-09-2
SMILES
COC(C(=O)O)c1ccccc1
InChI Key
DIWVBIXQCNRCFE-UHFFFAOYSA-N
InChI
InChI=1S/C9H10O3/c1-12-8(9(10)11)7-5-3-2-4-6-7/h2-6,8H,1H3,(H,10,11)
Names and Synonyms
- Methoxyphenylacetic Acid Common Name
- (RS)-2-Methoxy-2-phenylacetic acid Synonym
- Benzeneacetic acid, α-methoxy- Synonym
- Acetic acid, methoxyphenyl-, (±)- Synonym
- Benzeneacetic acid, α-methoxy-, (±)- Synonym
- α-Methoxybenzeneacetic acid Synonym
- DL-Methoxyphenylacetic acid Synonym
- (±)-α-Methoxyphenylacetic acid Synonym
- DL-α-Methoxyphenylacetic acid Synonym
- Methoxyphenylacetic acid Synonym
- MOPA Synonym
- α-Methoxyphenylacetic acid Synonym
- 2-Methoxy-2-phenylacetic acid Synonym
- (±)-2-Methoxy-2-phenylacetic acid Synonym
- (RS)-α-Methoxyphenylacetic acid Synonym
- NSC 5665 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 166.18 g/mol | CAS Common Chemistry |
| 166.176 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(OC)C=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H10O3/c1-12-8(9(10)11)7-5-3-2-4-6-7/h2-6,8H,1H3,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=DIWVBIXQCNRCFE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 70-71 °C | CAS Common Chemistry |
| Name | Methoxyphenylacetic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | 1.4587 | RDKit |
| Molar Refractivity | 43.827800000000025 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 166.06299418 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
140
120
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20
0 ppm
| 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 = 166.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H10O3.
