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1,2-Phenylenedioxydiacetic Acid
CAS: 5411-14-3 | C10H10O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5411-14-3
Molecular Formula:
C10H10O6
Molecular Mass:
226.18 g/mol
Names and Synonyms:
1,2-Phenylenedioxydiacetic Acid
Acetic acid, 2,2′-[1,2-phenylenebis(oxy)]bis-
Acetic acid, (o-phenylenedioxy)di-
2,2′-[1,2-Phenylenebis(oxy)]bis[acetic acid]
1,2-Phenylenedioxydiacetic acid
Benzene-1,2-dioxyacetic acid
NSC 10926
2-[2-(2-Hydroxy-2-oxoethoxy)phenoxy]acetic Acid
2-[2-(Carboxymethoxy)phenoxy]acetic acid
Identifiers:
SMILES:
O=C(O)COc1ccccc1OCC(=O)O
InChI:
InChI=1S/C10H10O6/c11-9(12)5-15-7-3-1-2-4-8(7)16-6-10(13)14/h1-4H,5-6H2,(H,11,12)(H,13,14)
Key Properties
Melting Point
173-174 °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 | 226.18 g/mol | CAS Common Chemistry |
| 226.18399999999997 g/mol | RDKit | |
| 226.04773803999998 g/mol | RDKit | |
| Canonical SMILES | O=C(O)COC=1C=CC=CC1OCC(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C10H10O6/c11-9(12)5-15-7-3-1-2-4-8(7)16-6-10(13)14/h1-4H,5-6H2,(H,11,12)(H,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=PPZYHOQWRAUWAY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 173-174 °C | CAS Common Chemistry |
| Name | 1,2-Phenylenedioxydiacetic acid | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 93.06000000000002 Ų | RDKit |
| LogP | 0.6134 | RDKit |
| Molar Refractivity | 52.70360000000002 | RDKit |
