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Molecule
5-(4-Methoxyphenyl)-2-Furancarboxylic Acid
CAS: 52938-99-5 · C12H10O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 52938-99-5
- Molecular Formula
- C12H10O4
- Molecular Mass
- 218.21 g/mol
Identifiers
CAS Registry Number
52938-99-5
SMILES
COc1ccc(-c2ccc(C(=O)O)o2)cc1
InChI Key
YEBLYHKPTQJGEC-UHFFFAOYSA-N
InChI
InChI=1S/C12H10O4/c1-15-9-4-2-8(3-5-9)10-6-7-11(16-10)12(13)14/h2-7H,1H3,(H,13,14)
Names and Synonyms
- 5-(4-Methoxyphenyl)-2-Furancarboxylic Acid Synonym
- 2-Furancarboxylic acid, 5-(4-methoxyphenyl)- Synonym
- 5-(4-Methoxyphenyl)-2-furancarboxylic acid Synonym
- 5-(p-Methoxyphenyl)-2-furancarboxylic acid Synonym
- 5-(4-Methoxyphenyl)furan-2-carboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 218.21 g/mol | CAS Common Chemistry |
| 218.20799999999997 g/mol | RDKit | |
| 218.208 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=1OC(=CC1)C=2C=CC(OC)=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H10O4/c1-15-9-4-2-8(3-5-9)10-6-7-11(16-10)12(13)14/h2-7H,1H3,(H,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=YEBLYHKPTQJGEC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 187-188 °C @ Solvent: Ethanol, Water | CAS Common Chemistry |
| Name | 5-(4-Methoxyphenyl)-2-furancarboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 59.67 Ų | RDKit |
| 55.76 Ų | chempirical lib | |
| LogP | 2.6534000000000004 | RDKit |
| 2.6534 | RDKit | |
| Molar Refractivity | 57.65530000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0833 | RDKit |
| 0.08 | chempirical lib | |
| Exact Mass | 218.0579088 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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40
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 = 218.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H10O4.
