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Molecule
7-Methoxycoumarin-4-Acetic Acid
CAS: 62935-72-2 · C12H10O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 62935-72-2
- Molecular Formula
- C12H10O5
- Molecular Mass
- 234.21 g/mol
Identifiers
CAS Registry Number
62935-72-2
SMILES
COc1ccc2c(CC(=O)O)cc(=O)oc2c1
InChI Key
ZEKAXIFHLIITGV-UHFFFAOYSA-N
InChI
InChI=1S/C12H10O5/c1-16-8-2-3-9-7(4-11(13)14)5-12(15)17-10(9)6-8/h2-3,5-6H,4H2,1H3,(H,13,14)
Names and Synonyms
- 7-Methoxycoumarin-4-Acetic Acid Synonym
- 2H-1-Benzopyran-4-acetic acid, 7-methoxy-2-oxo- Synonym
- 7-Methoxy-2-oxo-2H-1-benzopyran-4-acetic acid Synonym
- 7-Methoxycoumarin-4-acetic acid Synonym
- NSC 378137 Synonym
- MCA Synonym
- (7-Methoxy-2-oxo-2H-chromen-4-yl)-acetic acid Synonym
- 2-(7-Methoxy-2-oxo-2H-chromen-4-yl)acetic acid Synonym
- 2-(7-Methoxy-2-oxochromen-4-yl)acetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 234.21 g/mol | CAS Common Chemistry |
| 234.207 g/mol | RDKit | |
| Canonical SMILES | O=C1OC=2C=C(OC)C=CC2C(=C1)CC(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C12H10O5/c1-16-8-2-3-9-7(4-11(13)14)5-12(15)17-10(9)6-8/h2-3,5-6H,4H2,1H3,(H,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=ZEKAXIFHLIITGV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 170 °C (decomp) | CAS Common Chemistry |
| Name | 7-Methoxycoumarin-4-acetic acid | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 76.74000000000001 Ų | RDKit |
| 76.74 Ų | RDKit | |
| 72.83 Ų | chempirical lib | |
| LogP | 1.4286999999999999 | RDKit |
| 1.4287 | RDKit | |
| Molar Refractivity | 60.37580000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| 0.17 | chempirical lib | |
| Exact Mass | 234.05282342 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
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60
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 = 234.21 g/mol. Edit any field — others recompute live.
