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1,3-Benzenedicarboxylic Acid, 4-Hydroxy-, 1,3-Dimethyl Ester
CAS: 5985-24-0 | C10H10O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5985-24-0
Molecular Formula:
C10H10O5
Molecular Mass:
210.18 g/mol
Names and Synonyms:
1,3-Benzenedicarboxylic Acid, 4-Hydroxy-, 1,3-Dimethyl Ester
1,3-Benzenedicarboxylic acid, 4-hydroxy-, 1,3-dimethyl ester
Isophthalic acid, 4-hydroxy-, dimethyl ester
1,3-Benzenedicarboxylic acid, 4-hydroxy-, dimethyl ester
4-Hydroxyisophthalic acid dimethyl ester
Dimethyl 4-hydroxyisophthalate
NSC 109108
1,3-Dimethyl 4-hydroxybenzene-1,3-dicarboxylate
Identifiers:
SMILES:
COC(=O)c1ccc(O)c(C(=O)OC)c1
InChI:
InChI=1S/C10H10O5/c1-14-9(12)6-3-4-8(11)7(5-6)10(13)15-2/h3-5,11H,1-2H3
Key Properties
Melting Point
75-76 °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 | 210.18 g/mol | CAS Common Chemistry |
| 210.18499999999997 g/mol | RDKit | |
| 210.05282342 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C1=CC=C(O)C(=C1)C(=O)OC | CAS Common Chemistry |
| InChI | InChI=1S/C10H10O5/c1-14-9(12)6-3-4-8(11)7(5-6)10(13)15-2/h3-5,11H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ALBUJVBOIXVVLS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 75-76 °C | CAS Common Chemistry |
| Name | 1,3-Benzenedicarboxylic acid, 4-hydroxy-, 1,3-dimethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 72.83 Ų | RDKit |
| LogP | 0.9654 | RDKit |
| Molar Refractivity | 50.78580000000002 | RDKit |
