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Molecule
Phenylmaleic Anhydride
CAS: 36122-35-7 · C10H6O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 36122-35-7
- Molecular Formula
- C10H6O3
- Molecular Mass
- 174.15 g/mol
Identifiers
CAS Registry Number
36122-35-7
SMILES
O=C1C=C(c2ccccc2)C(=O)O1
InChI Key
QZYCWJVSPFQUQC-UHFFFAOYSA-N
InChI
InChI=1S/C10H6O3/c11-9-6-8(10(12)13-9)7-4-2-1-3-5-7/h1-6H
Names and Synonyms
- Phenylmaleic Anhydride Common Name
- 2,5-Furandione, 3-phenyl- Synonym
- Maleic anhydride, phenyl- Synonym
- 3-Phenyl-2,5-furandione Synonym
- Phenylmaleic anhydride Synonym
- NSC 191772 Synonym
- 3-Phenylfuran-2,5-dione Synonym
- 3-Phenyl-2,5-dihydrofuran-2,5-dione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 174.15 g/mol | CAS Common Chemistry |
| 174.15499999999997 g/mol | RDKit | |
| 174.155 g/mol | RDKit | |
| Canonical SMILES | O=C1OC(=O)C(=C1)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C10H6O3/c11-9-6-8(10(12)13-9)7-4-2-1-3-5-7/h1-6H | CAS Common Chemistry |
| InChI Key | InChIKey=QZYCWJVSPFQUQC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 119-119.5 °C | CAS Common Chemistry |
| Name | Phenylmaleic anhydride | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
| 43.37 Ų | RDKit | |
| LogP | 1.1534 | RDKit |
| Molar Refractivity | 45.518000000000015 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 174.031694052 g/mol | RDKit |
| Boiling Point | 122-125 °C @ 0.2 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 |
|---|
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 = 174.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H6O3.
