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Molecule
3-Fluorophthalic Anhydride
CAS: 652-39-1 · C8H3FO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 652-39-1
- Molecular Formula
- C8H3FO3
- Molecular Mass
- 166.11 g/mol
Identifiers
CAS Registry Number
652-39-1
SMILES
O=C1OC(=O)c2c(F)cccc21
InChI Key
WWJAZKZLSDRAIV-UHFFFAOYSA-N
InChI
InChI=1S/C8H3FO3/c9-5-3-1-2-4-6(5)8(11)12-7(4)10/h1-3H
Names and Synonyms
- 3-Fluorophthalic Anhydride Synonym
- 1,3-Isobenzofurandione, 4-fluoro- Synonym
- Phthalic anhydride, 3-fluoro- Synonym
- 4-Fluoro-1,3-isobenzofurandione Synonym
- 3-Fluorophthalic anhydride Synonym
- 3-Fluorophthalic acid anhydride Synonym
- NSC 402996 Synonym
- 4-Fluoroisobenzofuran-1,3-dione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 166.11 g/mol | CAS Common Chemistry |
| 166.107 g/mol | RDKit | |
| 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 |
| 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 | 220-225 °C @ 80 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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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
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MW = 166.11 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H3FO3.
