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6-Formyl-2,3-Dimethoxybenzoic Acid
CAS: 519-05-1 | C10H10O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
519-05-1
Molecular Formula:
C10H10O5
Molecular Mass:
210.18 g/mol
Names and Synonyms:
6-Formyl-2,3-Dimethoxybenzoic Acid
Benzoic acid, 6-formyl-2,3-dimethoxy-
Phthalaldehydic acid, 5,6-dimethoxy-
6-Formyl-2,3-dimethoxybenzoic acid
5,6-Dimethoxy-2-formylbenzoic acid
Opianic acid
5,6-Dimethoxyphthalaldehydic acid
2,3-Dimethoxy-6-formylbenzoic acid
NSC 35546
Identifiers:
SMILES:
COc1ccc(C=O)c(C(=O)O)c1OC
InChI:
InChI=1S/C10H10O5/c1-14-7-4-3-6(5-11)8(10(12)13)9(7)15-2/h3-5H,1-2H3,(H,12,13)
Key Properties
Melting Point
150 °C
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 | 210.18 g/mol | CAS Common Chemistry |
| 210.18499999999997 g/mol | RDKit | |
| 210.05282342 g/mol | RDKit | |
| Canonical SMILES | O=CC1=CC=C(OC)C(OC)=C1C(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C10H10O5/c1-14-7-4-3-6(5-11)8(10(12)13)9(7)15-2/h3-5H,1-2H3,(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=HVXXOIGTXJOVON-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 150 °C | CAS Common Chemistry |
| Name | 6-Formyl-2,3-dimethoxybenzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 72.83000000000001 Ų | RDKit |
| LogP | 1.2145 | RDKit |
| Molar Refractivity | 51.892800000000015 | RDKit |
