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2-Methoxyphenylacetic Acid
CAS: 93-25-4 | C9H10O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
93-25-4
Molecular Formula:
C9H10O3
Molecular Mass:
166.18 g/mol
Names and Synonyms:
2-Methoxyphenylacetic Acid
Benzeneacetic acid, 2-methoxy-
Acetic acid, (o-methoxyphenyl)-
2-Methoxybenzeneacetic acid
(o-Methoxyphenyl)acetic acid
2-Methoxyphenylacetic acid
o-Anisylacetic acid
NSC 110708
NSC 16257
[2-(Methyloxy)phenyl]acetic acid
Identifiers:
SMILES:
COc1ccccc1CC(=O)O
InChI:
InChI=1S/C9H10O3/c1-12-8-5-3-2-4-7(8)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)
Key Properties
Melting Point
124 °C
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 | 166.18 g/mol | CAS Common Chemistry |
| 166.176 g/mol | RDKit | |
| 166.06299418 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CC=1C=CC=CC1OC | CAS Common Chemistry |
| InChI | InChI=1S/C9H10O3/c1-12-8-5-3-2-4-7(8)6-9(10)11/h2-5H,6H2,1H3,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=IVEWTCACRDEAOB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 124 °C | CAS Common Chemistry |
| Name | 2-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 | 1.3223 | RDKit |
| Molar Refractivity | 44.33380000000002 | RDKit |
