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Molecule
2,2′-[1,4-Phenylenebis(Oxy)]Bis[Acetic Acid]
CAS: 2245-53-6 · C10H10O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2245-53-6
- Molecular Formula
- C10H10O6
- Molecular Mass
- 226.18 g/mol
Identifiers
CAS Registry Number
2245-53-6
SMILES
O=C(O)COc1ccc(OCC(=O)O)cc1
InChI Key
DNXOCFKTVLHUMU-UHFFFAOYSA-N
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)
Names and Synonyms
- 2,2′-[1,4-Phenylenebis(Oxy)]Bis[Acetic Acid] Systematic Name
- Acetic acid, 2,2′-[1,4-phenylenebis(oxy)]bis- Synonym
- Acetic acid, (p-phenylenedioxy)di- Synonym
- 2,2′-[1,4-Phenylenebis(oxy)]bis[acetic acid] Synonym
- Hydroquinone-O,O-diacetic acid Synonym
- 1,4-Dicarboxymethoxybenzene Synonym
- 1,4-Phenylenedioxydiacetic acid Synonym
- 1,4-Bis(carboxymethoxy)benzene Synonym
- NSC 163333 Synonym
- (p-Phenylenedioxy)diacetic acid Synonym
- Benzene-1,4-bis(oxydiacetic acid) Synonym
- Hydroquinone-O,O′-diacetic acid Synonym
- Benzene-1,4-dioxydiacetic acid Synonym
- (4-Carboxymethoxyphenoxy)acetic acid Synonym
- 2,2′-(1,4-Phenylenebis(oxy))diacetic acid Synonym
- 2-[4-(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)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 |
| 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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8
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6
5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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40
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.
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MW = 226.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H10O6.
