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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
Names and Synonyms:
7-Methoxycoumarin-4-Acetic Acid
2H-1-Benzopyran-4-acetic acid, 7-methoxy-2-oxo-
7-Methoxy-2-oxo-2H-1-benzopyran-4-acetic acid
7-Methoxycoumarin-4-acetic acid
NSC 378137
MCA
(7-Methoxy-2-oxo-2H-chromen-4-yl)-acetic acid
2-(7-Methoxy-2-oxo-2H-chromen-4-yl)acetic acid
2-(7-Methoxy-2-oxochromen-4-yl)acetic acid
Identifiers:
SMILES:
COc1ccc2c(CC(=O)O)cc(=O)oc2c1
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)
Key Properties
Melting Point
170 °C (decomp)
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 234.21 g/mol | CAS Common Chemistry |
| 234.207 g/mol | RDKit | |
| 234.05282342 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 |
| LogP | 1.4286999999999999 | RDKit |
| Molar Refractivity | 60.37580000000001 | RDKit |
