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3-Fluorophthalic Anhydride
CAS: 652-39-1 | C8H3FO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
652-39-1
Molecular Formula:
C8H3FO3
Molecular Mass:
166.11 g/mol
Names and Synonyms:
3-Fluorophthalic Anhydride
1,3-Isobenzofurandione, 4-fluoro-
Phthalic anhydride, 3-fluoro-
4-Fluoro-1,3-isobenzofurandione
3-Fluorophthalic anhydride
3-Fluorophthalic acid anhydride
NSC 402996
4-Fluoroisobenzofuran-1,3-dione
Identifiers:
SMILES:
O=C1OC(=O)c2c(F)cccc21
InChI:
InChI=1S/C8H3FO3/c9-5-3-1-2-4-6(5)8(11)12-7(4)10/h1-3H
Key Properties
Boiling Point
220-225 °C @ Press: 80 Torr
CAS Common Chemistry
Melting Point
123-125 °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 | 166.11 g/mol | CAS Common Chemistry |
| 166.107 g/mol | RDKit | |
| 166.00662217599998 g/mol | RDKit | |
| Boiling Point | 220-225 °C @ Press: 80 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C1OC(=O)C=2C(F)=CC=CC12 | CAS Common Chemistry |
| InChI | InChI=1S/C8H3FO3/c9-5-3-1-2-4-6(5)8(11)12-7(4)10/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=WWJAZKZLSDRAIV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 123-125 °C | CAS Common Chemistry |
| Name | 3-Fluorophthalic 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 | 1.1363 | RDKit |
| Molar Refractivity | 36.14600000000001 | RDKit |
