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Molecule
3-Hydroxyphthalic Anhydride
CAS: 37418-88-5 · C8H4O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 37418-88-5
- Molecular Formula
- C8H4O4
- Molecular Mass
- 164.12 g/mol
Identifiers
CAS Registry Number
37418-88-5
SMILES
O=C1OC(=O)c2c(O)cccc21
InChI Key
CCTOEAMRIIXGDJ-UHFFFAOYSA-N
InChI
InChI=1S/C8H4O4/c9-5-3-1-2-4-6(5)8(11)12-7(4)10/h1-3,9H
Names and Synonyms
- 3-Hydroxyphthalic Anhydride Systematic Name
- 1,3-Isobenzofurandione, 4-hydroxy- Synonym
- 4-Hydroxy-1,3-isobenzofurandione Synonym
- 3-Hydroxyphthalic anhydride Synonym
- 4-Hydroxyisobenzofuran-1,3-dione Synonym
- NSC 80858 Synonym
- 4-Hydroxy-2-benzofuran-1,3-dione Synonym
- 4-Hydroxy-1,3-dihydro-2-benzofuran-1,3-dione Synonym
- 3-Hydroxyphthalic acid anhydride Synonym
- SM1-175 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 164.12 g/mol | CAS Common Chemistry |
| 164.11599999999999 g/mol | RDKit | |
| 164.116 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 |
| 63.6 Ų | RDKit | |
| LogP | 0.7027999999999999 | RDKit |
| 0.7028 | RDKit | |
| Molar Refractivity | 37.85280000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 164.010958608 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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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 = 164.12 g/mol. Edit any field — others recompute live.
