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Molecule
2,5-Dimethoxyphenylacetic Acid
CAS: 1758-25-4 · C10H12O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1758-25-4
- Molecular Formula
- C10H12O4
- Molecular Mass
- 196.20 g/mol
Identifiers
CAS Registry Number
1758-25-4
SMILES
COc1ccc(OC)c(CC(=O)O)c1
InChI Key
BBZDYQUXRFATHZ-UHFFFAOYSA-N
InChI
InChI=1S/C10H12O4/c1-13-8-3-4-9(14-2)7(5-8)6-10(11)12/h3-5H,6H2,1-2H3,(H,11,12)
Names and Synonyms
- 2,5-Dimethoxyphenylacetic Acid Synonym
- Benzeneacetic acid, 2,5-dimethoxy- Synonym
- Acetic acid, (2,5-dimethoxyphenyl)- Synonym
- 2,5-Dimethoxybenzeneacetic acid Synonym
- 2,5-Dimethoxyphenylacetic acid Synonym
- NSC 74696 Synonym
- 2-(2,5-Dimethoxyphenyl)acetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 196.20 g/mol | CAS Common Chemistry |
| 196.20199999999997 g/mol | RDKit | |
| 196.202 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CC1=CC(OC)=CC=C1OC | CAS Common Chemistry |
| InChI | InChI=1S/C10H12O4/c1-13-8-3-4-9(14-2)7(5-8)6-10(11)12/h3-5H,6H2,1-2H3,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=BBZDYQUXRFATHZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 125 °C @ Solvent: Water | CAS Common Chemistry |
| Name | 2,5-Dimethoxyphenylacetic acid | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 55.760000000000005 Ų | RDKit |
| 55.76 Ų | RDKit | |
| LogP | 1.3309 | RDKit |
| 1.37 | chempirical lib | |
| Molar Refractivity | 50.885800000000025 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 196.073558864 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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 = 196.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H12O4.
