Back to Search
Molecule
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
Identifiers
CAS Registry Number
117-08-8
SMILES
O=C1OC(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c21
InChI Key
AUHHYELHRWCWEZ-UHFFFAOYSA-N
InChI
InChI=1S/C8Cl4O3/c9-3-1-2(8(14)15-7(1)13)4(10)6(12)5(3)11
Names and Synonyms
- Tetrachlorophthalic Anhydride Common Name
- 1,3-Isobenzofurandione, 4,5,6,7-tetrachloro- Synonym
- Phthalic anhydride, tetrachloro- Synonym
- 4,5,6,7-Tetrachloro-1,3-isobenzofurandione Synonym
- Niagathal Synonym
- Tetrachlorophthalic anhydride Synonym
- 1,3-Dioxy-4,5,6,7-tetrachloroisobenzofuran Synonym
- 3,4,5,6-Tetrachlorophthalic anhydride Synonym
- Tetrachlorophthalic acid anhydride Synonym
- NSC 1484 Synonym
- 4,5,6,7-Tetrachloroisobenzofuran-1,3-dione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Melting Point | 255-256.5 °C | CAS Common Chemistry |
| Molecular Mass | 285.90 g/mol | CAS Common Chemistry |
| 285.897 g/mol | RDKit | |
| 285.885 g/mol | chempirical lib | |
| 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 |
| 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 |
| 43.37 Ų | RDKit | |
| LogP | 3.6108000000000002 | RDKit |
| 3.6108 | RDKit | |
| Molar Refractivity | 56.22800000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 283.86015457999997 g/mol | RDKit |
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
Convert
Quick conversion
MW = 285.90 g/mol. Edit any field — others recompute live.
