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4-Fluorophthalic Anhydride
CAS: 319-03-9 | C8H3FO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 319-03-9
- Molecular Formula
- C8H3FO3
- Molecular Mass
- 166.11 g/mol
Identifiers
CAS Registry Number
319-03-9
SMILES
O=C1OC(=O)c2cc(F)ccc21
InChI Key
XVMKZAAFVWXIII-UHFFFAOYSA-N
InChI
InChI=1S/C8H3FO3/c9-4-1-2-5-6(3-4)8(11)12-7(5)10/h1-3H
Names and Synonyms
- 4-Fluorophthalic Anhydride Systematic Name
- 1,3-Isobenzofurandione, 5-fluoro- Synonym
- Phthalic anhydride, 4-fluoro- Synonym
- 5-Fluoro-1,3-isobenzofurandione Synonym
- 4-Fluorophthalic anhydride Synonym
- NSC 42091 Synonym
- 5-Fluoroisobenzofuran-1,3-dione Synonym
- 5-Fluoro-1,3-dihydro-2-benzofuran-1,3-dione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 166.11 g/mol | CAS Common Chemistry |
| 166.10699999999997 g/mol | RDKit | |
| 166.107 g/mol | RDKit | |
| Canonical SMILES | O=C1OC(=O)C2=CC(F)=CC=C12 | CAS Common Chemistry |
| InChI | InChI=1S/C8H3FO3/c9-4-1-2-5-6(3-4)8(11)12-7(5)10/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=XVMKZAAFVWXIII-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 76-78 °C | CAS Common Chemistry |
| Name | 4-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 |
| 43.37 Ų | RDKit | |
| LogP | 1.1363 | RDKit |
| Molar Refractivity | 36.14600000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 166.00662217599998 g/mol | RDKit |
| Boiling Point | 260 °C @ 746 Torr | CAS Common Chemistry |
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 |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
Related
Related molecules
Other compounds with formula C8H3FO3.
