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Phthalic Anhydride
CAS: 85-44-9 | C8H4O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
85-44-9
Molecular Formula:
C8H4O3
Molecular Weight:
148.11699999999996 g/mol
Names and Synonyms:
Phthalic Anhydride
1,3-Dihydro-2-benzofuran-1,3-dione
ADP 1200
OP 392
Rikacid PA
2-Benzofuran-1,3-dione
Sconoc 5
NSC 10431
Retarder B-C
Sconoc 7
Phthalanhydride
HT 901
Araldite HT 901
TGL 6525
Vulkalent B/C
1,2-Benzenedicarboxylic anhydride
Retarder PD
Retarder ESEN
Retarder AK
Phthalic acid anhydride
1,3-Phthalandione
Phthalandione
ESEN
Phthalic anhydride
1,3-Isobenzofurandione
Identifiers:
SMILES:
O=C1OC(=O)c2ccccc21
InChI:
InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 148.11699999999996 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 148.01604398799998 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 11 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.9972 | RDKit |
| molecular_mass | 148.12 g/mol | Legacy Database |
| density | 1.53 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Phthalic_anhydride None | Legacy Database |
| cas-boiling-point | 295 °C None | Legacy Database |
| cas-canonical-smile | O=C1OC(=O)C=2C=CC=CC12 None | Legacy Database |
| cas-density | 1.53 g/cm3 None | Legacy Database |
| cas-inchi | InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H None | Legacy Database |
| cas-inchi-key | InChIKey=LGRFSURHDFAFJT-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 130.8 °C None | Legacy Database |
| cas-name | Phthalic anhydride None | Legacy Database |
| wikipedia-name | Phthalic anhydride None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 36.18800000000001 | RDKit |
