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Molecule
2-Carboxy-4-Methoxybenzeneacetic Acid
CAS: 52962-25-1 · C10H10O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 52962-25-1
- Molecular Formula
- C10H10O5
- Molecular Mass
- 210.18 g/mol
Identifiers
CAS Registry Number
52962-25-1
SMILES
COc1ccc(CC(=O)O)c(C(=O)O)c1
InChI Key
TUJHFMJYEXSKLS-UHFFFAOYSA-N
InChI
InChI=1S/C10H10O5/c1-15-7-3-2-6(4-9(11)12)8(5-7)10(13)14/h2-3,5H,4H2,1H3,(H,11,12)(H,13,14)
Names and Synonyms
- 2-Carboxy-4-Methoxybenzeneacetic Acid Synonym
- Benzeneacetic acid, 2-carboxy-4-methoxy- Synonym
- m-Anisic acid, 6-(carboxymethyl)- Synonym
- 2-Carboxy-4-methoxybenzeneacetic acid Synonym
- 4-Methoxyhomophthalic acid Synonym
- 2-Carboxymethyl-5-methoxybenzoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 210.18 g/mol | CAS Common Chemistry |
| 210.185 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC(OC)=CC=C1CC(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C10H10O5/c1-15-7-3-2-6(4-9(11)12)8(5-7)10(13)14/h2-3,5H,4H2,1H3,(H,11,12)(H,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=TUJHFMJYEXSKLS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 188 °C | CAS Common Chemistry |
| Name | 2-Carboxy-4-methoxybenzeneacetic acid | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 83.83 Ų | RDKit |
| LogP | 1.0205 | RDKit |
| Molar Refractivity | 51.29310000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 210.05282342 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 210.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H10O5.
