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Molecule
Homophthalic Anhydride
CAS: 703-59-3 · C9H6O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 703-59-3
- Molecular Formula
- C9H6O3
- Molecular Mass
- 162.14 g/mol
Identifiers
CAS Registry Number
703-59-3
SMILES
O=C1Cc2ccccc2C(=O)O1
InChI Key
AKHSBAVQPIRVAG-UHFFFAOYSA-N
InChI
InChI=1S/C9H6O3/c10-8-5-6-3-1-2-4-7(6)9(11)12-8/h1-4H,5H2
Names and Synonyms
- Homophthalic Anhydride Common Name
- 1H-2-Benzopyran-1,3(4H)-dione Synonym
- o-Toluic acid, α-carboxy-, cyclic anhydride Synonym
- 1,3-Isochromandione Synonym
- Benzeneacetic acid, 2-carboxy-, cyclic anhydride Synonym
- Homophthalic acid anhydride Synonym
- Homophthalic anhydride Synonym
- NSC 2825 Synonym
- NSC 401693 Synonym
- 1H-Isochromene-1,3(4H)-dione Synonym
- Homophtalic anhydride Synonym
- 3,4-Dihydro-1H-2-benzopyran-1,3-dione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 162.14 g/mol | CAS Common Chemistry |
| 162.14399999999995 g/mol | RDKit | |
| 162.144 g/mol | RDKit | |
| Canonical SMILES | O=C1OC(=O)CC=2C=CC=CC12 | CAS Common Chemistry |
| InChI | InChI=1S/C9H6O3/c10-8-5-6-3-1-2-4-7(6)9(11)12-8/h1-4H,5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=AKHSBAVQPIRVAG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 320 °C | CAS Common Chemistry |
| Name | Homophthalic anhydride | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
| 43.37 Ų | RDKit | |
| LogP | 0.9260999999999999 | RDKit |
| 0.9261 | RDKit | |
| Molar Refractivity | 40.568500000000014 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1111 | RDKit |
| 0.11 | chempirical lib | |
| Exact Mass | 162.031694052 g/mol | RDKit |
| Boiling Point | 100-134 °C @ 0.25 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 162.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H6O3.
