Back to Search
Molecule
4-(Phenylethynyl)Phthalic Anhydride
CAS: 119389-05-8 · C16H8O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 119389-05-8
- Molecular Formula
- C16H8O3
- Molecular Mass
- 248.24 g/mol
Identifiers
CAS Registry Number
119389-05-8
SMILES
O=C1OC(=O)c2cc(C#Cc3ccccc3)ccc21
InChI Key
UPGRRPUXXWPEMV-UHFFFAOYSA-N
InChI
InChI=1S/C16H8O3/c17-15-13-9-8-12(10-14(13)16(18)19-15)7-6-11-4-2-1-3-5-11/h1-5,8-10H
Names and Synonyms
- 4-(Phenylethynyl)Phthalic Anhydride Systematic Name
- 1,3-Isobenzofurandione, 5-(2-phenylethynyl)- Synonym
- 1,3-Isobenzofurandione, 5-(phenylethynyl)- Synonym
- 5-(2-Phenylethynyl)-1,3-isobenzofurandione Synonym
- 4-(Phenylethynyl)phthalic anhydride Synonym
- 4-(2-Phenylethynyl)phthalic anhydride Synonym
- 2-(3,4-Dicarboxyphenyl)-1-phenylacetylene anhydride Synonym
- 4-(Phenylethynyl)-1,2-benzenedicarboxylic anhydride Synonym
- CKK 2 Synonym
- PEPA Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 248.24 g/mol | CAS Common Chemistry |
| 248.237 g/mol | RDKit | |
| Canonical SMILES | O=C1OC(=O)C2=CC(C#CC=3C=CC=CC3)=CC=C12 | CAS Common Chemistry |
| InChI | InChI=1S/C16H8O3/c17-15-13-9-8-12(10-14(13)16(18)19-15)7-6-11-4-2-1-3-5-11/h1-5,8-10H | CAS Common Chemistry |
| InChI Key | InChIKey=UPGRRPUXXWPEMV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 152.6-152.7 °C @ Solvent: Toluene | CAS Common Chemistry |
| Name | 4-(Phenylethynyl)phthalic anhydride | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
| 43.37 Ų | RDKit | |
| LogP | 2.3970000000000002 | RDKit |
| 2.397 | RDKit | |
| Molar Refractivity | 68.61000000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 248.04734411599998 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 = 248.24 g/mol. Edit any field — others recompute live.
