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Tetrachlorophthalic Anhydride
CAS: 117-08-8 | C8Cl4O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
117-08-8
Molecular Formula:
C8Cl4O3
Molecular Mass:
285.90 g/mol
Names and Synonyms:
Tetrachlorophthalic Anhydride
1,3-Isobenzofurandione, 4,5,6,7-tetrachloro-
Phthalic anhydride, tetrachloro-
4,5,6,7-Tetrachloro-1,3-isobenzofurandione
Niagathal
Tetrachlorophthalic anhydride
1,3-Dioxy-4,5,6,7-tetrachloroisobenzofuran
3,4,5,6-Tetrachlorophthalic anhydride
Tetrachlorophthalic acid anhydride
NSC 1484
4,5,6,7-Tetrachloroisobenzofuran-1,3-dione
Identifiers:
SMILES:
O=C1OC(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c21
InChI:
InChI=1S/C8Cl4O3/c9-3-1-2(8(14)15-7(1)13)4(10)6(12)5(3)11
Key Properties
Boiling Point
371 °C
CAS Common Chemistry
Melting Point
255-256.5 °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 | 285.90 g/mol | CAS Common Chemistry |
| 285.897 g/mol | RDKit | |
| 283.86015457999997 g/mol | RDKit | |
| Boiling Point | 371 °C | CAS Common Chemistry |
| Canonical SMILES | O=C1OC(=O)C=2C(Cl)=C(Cl)C(Cl)=C(Cl)C12 | CAS Common Chemistry |
| InChI | InChI=1S/C8Cl4O3/c9-3-1-2(8(14)15-7(1)13)4(10)6(12)5(3)11 | CAS Common Chemistry |
| InChI Key | InChIKey=AUHHYELHRWCWEZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 255-256.5 °C | CAS Common Chemistry |
| Name | Tetrachlorophthalic anhydride | CAS Common Chemistry |
| Heavy Atom Count | 15 | 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 | 3.6108000000000002 | RDKit |
| Molar Refractivity | 56.22800000000001 | RDKit |
