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Molecule
4-Methoxy-1,3-Benzenedicarboxylic Acid
CAS: 2206-43-1 · C9H8O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2206-43-1
- Molecular Formula
- C9H8O5
- Molecular Mass
- 196.16 g/mol
Identifiers
CAS Registry Number
2206-43-1
SMILES
COc1ccc(C(=O)O)cc1C(=O)O
InChI Key
JIICYHFLIOGGHE-UHFFFAOYSA-N
InChI
InChI=1S/C9H8O5/c1-14-7-3-2-5(8(10)11)4-6(7)9(12)13/h2-4H,1H3,(H,10,11)(H,12,13)
Names and Synonyms
- 4-Methoxy-1,3-Benzenedicarboxylic Acid Systematic Name
- 1,3-Benzenedicarboxylic acid, 4-methoxy- Synonym
- Isophthalic acid, 4-methoxy- Synonym
- 4-Methoxy-1,3-benzenedicarboxylic acid Synonym
- 4-Methoxyisophthalic acid Synonym
- 2-Methoxy-1,5-benzenedicarboxylic acid Synonym
- NSC 20694 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 196.16 g/mol | CAS Common Chemistry |
| 196.158 g/mol | RDKit | |
| Boiling Point | 271 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C1=CC=C(OC)C(=C1)C(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C9H8O5/c1-14-7-3-2-5(8(10)11)4-6(7)9(12)13/h2-4H,1H3,(H,10,11)(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=JIICYHFLIOGGHE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 265 °C | CAS Common Chemistry |
| Name | 4-Methoxy-1,3-benzenedicarboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 83.83 Ų | RDKit |
| LogP | 1.0916 | RDKit |
| Molar Refractivity | 46.912600000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1111 | RDKit |
| 0.11 | chempirical lib | |
| Exact Mass | 196.037173356 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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200 ppm
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| 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.
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MW = 196.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H8O5.
