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Molecule
(3-Methoxyphenyl)Acetic Acid
CAS: 1798-09-0 · C9H10O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1798-09-0
- Molecular Formula
- C9H10O3
- Molecular Mass
- 166.18 g/mol
Identifiers
CAS Registry Number
1798-09-0
SMILES
COc1cccc(CC(=O)O)c1
InChI Key
LEGPZHPSIPPYIO-UHFFFAOYSA-N
InChI
InChI=1S/C9H10O3/c1-12-8-4-2-3-7(5-8)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)
Names and Synonyms
- (3-Methoxyphenyl)Acetic Acid Synonym
- Benzeneacetic acid, 3-methoxy- Synonym
- Acetic acid, (m-methoxyphenyl)- Synonym
- 3-Methoxybenzeneacetic acid Synonym
- (m-Methoxyphenyl)acetic acid Synonym
- (3-Methoxyphenyl)acetic acid Synonym
- m-Anisylacetic acid Synonym
- 2-(3-Methoxyphenyl)acetic acid Synonym
- [3-(Methyloxy)phenyl]acetic acid 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)CC=1C=CC=C(OC)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H10O3/c1-12-8-4-2-3-7(5-8)6-9(10)11/h2-5H,6H2,1H3,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=LEGPZHPSIPPYIO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 71-73 °C | CAS Common Chemistry |
| Name | (3-Methoxyphenyl)acetic 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 | 1.3222999999999998 | RDKit |
| 1.3223 | RDKit | |
| 1.27 | chempirical lib | |
| Molar Refractivity | 44.33380000000002 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 |
|---|
200 ppm
180
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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.
