Back to Search
Homophthalic Anhydride
CAS: 703-59-3 | C9H6O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
703-59-3
Molecular Formula:
C9H6O3
Molecular Mass:
162.14 g/mol
Names and Synonyms:
Homophthalic Anhydride
1H-2-Benzopyran-1,3(4H)-dione
o-Toluic acid, α-carboxy-, cyclic anhydride
1,3-Isochromandione
Benzeneacetic acid, 2-carboxy-, cyclic anhydride
Homophthalic acid anhydride
Homophthalic anhydride
NSC 2825
NSC 401693
1H-Isochromene-1,3(4H)-dione
Homophtalic anhydride
3,4-Dihydro-1H-2-benzopyran-1,3-dione
Identifiers:
SMILES:
O=C1Cc2ccccc2C(=O)O1
InChI:
InChI=1S/C9H6O3/c10-8-5-6-3-1-2-4-7(6)9(11)12-8/h1-4H,5H2
Key Properties
Boiling Point
100-134 °C @ Press: 0.25 Torr
CAS Common Chemistry
Melting Point
320 °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 | 162.14 g/mol | CAS Common Chemistry |
| 162.14399999999995 g/mol | RDKit | |
| 162.031694052 g/mol | RDKit | |
| Boiling Point | 100-134 °C @ Press: 0.25 Torr | CAS Common Chemistry |
| 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 |
| LogP | 0.9260999999999999 | RDKit |
| Molar Refractivity | 40.568500000000014 | RDKit |
