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Molecule
1,2-Phenylenedioxydiacetic Acid
CAS: 5411-14-3 · C10H10O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5411-14-3
- Molecular Formula
- C10H10O6
- Molecular Mass
- 226.18 g/mol
Identifiers
CAS Registry Number
5411-14-3
SMILES
O=C(O)COc1ccccc1OCC(=O)O
InChI Key
PPZYHOQWRAUWAY-UHFFFAOYSA-N
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)
Names and Synonyms
- 1,2-Phenylenedioxydiacetic Acid Systematic Name
- Acetic acid, 2,2′-[1,2-phenylenebis(oxy)]bis- Synonym
- Acetic acid, (o-phenylenedioxy)di- Synonym
- 2,2′-[1,2-Phenylenebis(oxy)]bis[acetic acid] Synonym
- 1,2-Phenylenedioxydiacetic acid Synonym
- Benzene-1,2-dioxyacetic acid Synonym
- NSC 10926 Synonym
- 2-[2-(2-Hydroxy-2-oxoethoxy)phenoxy]acetic Acid Synonym
- 2-[2-(Carboxymethoxy)phenoxy]acetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 226.18 g/mol | CAS Common Chemistry |
| 226.18399999999997 g/mol | RDKit | |
| 226.184 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 |
| 93.06 Ų | RDKit | |
| LogP | 0.6134 | RDKit |
| Molar Refractivity | 52.70360000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 226.04773803999998 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
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200 ppm
180
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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 = 226.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H10O6.
