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Phenylmaleic Anhydride
CAS: 36122-35-7 | C10H6O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
36122-35-7
Molecular Formula:
C10H6O3
Molecular Mass:
174.15 g/mol
Names and Synonyms:
Phenylmaleic Anhydride
2,5-Furandione, 3-phenyl-
Maleic anhydride, phenyl-
3-Phenyl-2,5-furandione
Phenylmaleic anhydride
NSC 191772
3-Phenylfuran-2,5-dione
3-Phenyl-2,5-dihydrofuran-2,5-dione
Identifiers:
SMILES:
O=C1C=C(c2ccccc2)C(=O)O1
InChI:
InChI=1S/C10H6O3/c11-9-6-8(10(12)13-9)7-4-2-1-3-5-7/h1-6H
Key Properties
Boiling Point
122-125 °C @ Press: 0.2 Torr
CAS Common Chemistry
Melting Point
119-119.5 °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 | 174.15 g/mol | CAS Common Chemistry |
| 174.15499999999997 g/mol | RDKit | |
| 174.031694052 g/mol | RDKit | |
| Boiling Point | 122-125 °C @ Press: 0.2 Torr | CAS Common Chemistry |
| 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 |
| LogP | 1.1534 | RDKit |
| Molar Refractivity | 45.518000000000015 | RDKit |
