Back to Search
2,5-Dihydroxy-1,4-Benzenediacetic Acid
CAS: 5488-16-4 | C10H10O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5488-16-4
Molecular Formula:
C10H10O6
Molecular Mass:
226.18 g/mol
Names and Synonyms:
2,5-Dihydroxy-1,4-Benzenediacetic Acid
1,4-Benzenediacetic acid, 2,5-dihydroxy-
p-Benzenediacetic acid, 2,5-dihydroxy-
2,5-Dihydroxy-1,4-benzenediacetic acid
NSC 30144
2-2′-(2,5-Dihydroxy-1,4-phenylene)diacetic acid
2-[4-(Carboxymethyl)-2,5-dihydroxyphenyl]acetic acid
Identifiers:
SMILES:
O=C(O)Cc1cc(O)c(CC(=O)O)cc1O
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)
Key Properties
Melting Point
233 °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 | |
| 226.04773804 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 |
| Molar Refractivity | 52.451200000000014 | RDKit |
