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Molecule
2,5-Dihydroxy-1,4-Benzenediacetic Acid
CAS: 5488-16-4 · C10H10O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5488-16-4
- Molecular Formula
- C10H10O6
- Molecular Mass
- 226.18 g/mol
Identifiers
CAS Registry Number
5488-16-4
SMILES
O=C(O)Cc1cc(O)c(CC(=O)O)cc1O
InChI Key
MCLKERLHVBEZIW-UHFFFAOYSA-N
InChI
InChI=1S/C10H10O6/c11-7-1-5(3-9(13)14)8(12)2-6(7)4-10(15)16/h1-2,11-12H,3-4H2,(H,13,14)(H,15,16)
Names and Synonyms
- 2,5-Dihydroxy-1,4-Benzenediacetic Acid Systematic Name
- 1,4-Benzenediacetic acid, 2,5-dihydroxy- Synonym
- p-Benzenediacetic acid, 2,5-dihydroxy- Synonym
- 2,5-Dihydroxy-1,4-benzenediacetic acid Synonym
- NSC 30144 Synonym
- 2-2′-(2,5-Dihydroxy-1,4-phenylene)diacetic acid Synonym
- 2-[4-(Carboxymethyl)-2,5-dihydroxyphenyl]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)CC1=CC(O)=C(C=C1O)CC(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C10H10O6/c11-7-1-5(3-9(13)14)8(12)2-6(7)4-10(15)16/h1-2,11-12H,3-4H2,(H,13,14)(H,15,16) | CAS Common Chemistry |
| InChI Key | InChIKey=MCLKERLHVBEZIW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 233 °C | CAS Common Chemistry |
| Name | 2,5-Dihydroxy-1,4-benzenediacetic acid | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 115.06 Ų | RDKit |
| LogP | 0.35200000000000015 | RDKit |
| 0.352 | RDKit | |
| Molar Refractivity | 52.451200000000014 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 226.04773804 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
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| 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.
