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3-Hydroxyphthalic Anhydride
CAS: 37418-88-5 | C8H4O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
37418-88-5
Molecular Formula:
C8H4O4
Molecular Mass:
164.12 g/mol
Names and Synonyms:
3-Hydroxyphthalic Anhydride
1,3-Isobenzofurandione, 4-hydroxy-
4-Hydroxy-1,3-isobenzofurandione
3-Hydroxyphthalic anhydride
4-Hydroxyisobenzofuran-1,3-dione
NSC 80858
4-Hydroxy-2-benzofuran-1,3-dione
4-Hydroxy-1,3-dihydro-2-benzofuran-1,3-dione
3-Hydroxyphthalic acid anhydride
SM1-175
Identifiers:
SMILES:
O=C1OC(=O)c2c(O)cccc21
InChI:
InChI=1S/C8H4O4/c9-5-3-1-2-4-6(5)8(11)12-7(4)10/h1-3,9H
Key Properties
Melting Point
150-190 °C @ Solvent: Toluene
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 | 164.12 g/mol | CAS Common Chemistry |
| 164.11599999999999 g/mol | RDKit | |
| 164.010958608 g/mol | RDKit | |
| Canonical SMILES | O=C1OC(=O)C=2C(O)=CC=CC12 | CAS Common Chemistry |
| InChI | InChI=1S/C8H4O4/c9-5-3-1-2-4-6(5)8(11)12-7(4)10/h1-3,9H | CAS Common Chemistry |
| InChI Key | InChIKey=CCTOEAMRIIXGDJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 150-190 °C @ Solvent: Toluene | CAS Common Chemistry |
| Name | 3-Hydroxyphthalic anhydride | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 63.60000000000001 Ų | RDKit |
| LogP | 0.7027999999999999 | RDKit |
| Molar Refractivity | 37.85280000000001 | RDKit |
