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2,2′-[1,4-Phenylenebis(Oxy)]Bis[Acetic Acid]
CAS: 2245-53-6 | C10H10O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2245-53-6
Molecular Formula:
C10H10O6
Molecular Mass:
226.18 g/mol
Names and Synonyms:
2,2′-[1,4-Phenylenebis(Oxy)]Bis[Acetic Acid]
Acetic acid, 2,2′-[1,4-phenylenebis(oxy)]bis-
Acetic acid, (p-phenylenedioxy)di-
2,2′-[1,4-Phenylenebis(oxy)]bis[acetic acid]
Hydroquinone-O,O-diacetic acid
1,4-Dicarboxymethoxybenzene
1,4-Phenylenedioxydiacetic acid
1,4-Bis(carboxymethoxy)benzene
NSC 163333
(p-Phenylenedioxy)diacetic acid
Benzene-1,4-bis(oxydiacetic acid)
Hydroquinone-O,O′-diacetic acid
Benzene-1,4-dioxydiacetic acid
(4-Carboxymethoxyphenoxy)acetic acid
2,2′-(1,4-Phenylenebis(oxy))diacetic acid
2-[4-(Carboxymethoxy)phenoxy]acetic acid
Identifiers:
SMILES:
O=C(O)COc1ccc(OCC(=O)O)cc1
InChI:
InChI=1S/C10H10O6/c11-9(12)5-15-7-1-2-8(4-3-7)16-6-10(13)14/h1-4H,5-6H2,(H,11,12)(H,13,14)
Key Properties
Melting Point
251 °C @ Solvent: Acetic acid
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)COC1=CC=C(OCC(=O)O)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H10O6/c11-9(12)5-15-7-1-2-8(4-3-7)16-6-10(13)14/h1-4H,5-6H2,(H,11,12)(H,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=DNXOCFKTVLHUMU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 251 °C @ Solvent: Acetic acid | CAS Common Chemistry |
| Name | 2,2′-[1,4-Phenylenebis(oxy)]bis[acetic 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 |
