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Tetrafluorophthalic Anhydride
CAS: 652-12-0 | C8F4O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
652-12-0
Molecular Formula:
C8F4O3
Molecular Mass:
220.08 g/mol
Names and Synonyms:
Tetrafluorophthalic Anhydride
1,3-Isobenzofurandione, 4,5,6,7-tetrafluoro-
Phthalic anhydride, tetrafluoro-
4,5,6,7-Tetrafluoro-1,3-isobenzofurandione
Tetrafluorophthalic anhydride
3,4,5,6-Tetrafluorophthalic anhydride
Identifiers:
SMILES:
O=C1OC(=O)c2c(F)c(F)c(F)c(F)c21
InChI:
InChI=1S/C8F4O3/c9-3-1-2(8(14)15-7(1)13)4(10)6(12)5(3)11
Key Properties
Melting Point
95 °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 | 220.08 g/mol | CAS Common Chemistry |
| 220.07699999999994 g/mol | RDKit | |
| 219.97835673999998 g/mol | RDKit | |
| Canonical SMILES | O=C1OC(=O)C=2C(F)=C(F)C(F)=C(F)C12 | CAS Common Chemistry |
| InChI | InChI=1S/C8F4O3/c9-3-1-2(8(14)15-7(1)13)4(10)6(12)5(3)11 | CAS Common Chemistry |
| InChI Key | InChIKey=BJDDKZDZTHIIJB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 95 °C | CAS Common Chemistry |
| Name | Tetrafluorophthalic 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 | 1.5536000000000003 | RDKit |
| Molar Refractivity | 36.02 | RDKit |
