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Molecule
3-Methylphthalic Anhydride
CAS: 4792-30-7 · C9H6O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 4792-30-7
- Molecular Formula
- C9H6O3
- Molecular Mass
- 162.14 g/mol
Identifiers
CAS Registry Number
4792-30-7
SMILES
Cc1cccc2c1C(=O)OC2=O
InChI Key
TWWAWPHAOPTQEU-UHFFFAOYSA-N
InChI
InChI=1S/C9H6O3/c1-5-3-2-4-6-7(5)9(11)12-8(6)10/h2-4H,1H3
Names and Synonyms
- 3-Methylphthalic Anhydride Synonym
- 1,3-Isobenzofurandione, 4-methyl- Synonym
- Phthalic anhydride, 3-methyl- Synonym
- 4-Methyl-1,3-isobenzofurandione Synonym
- 2,3-Toluenedicarboxylic anhydride Synonym
- 3-Methylphthalic anhydride Synonym
- NSC 61875 Synonym
- 3-Methylphthalicacidanhydride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 162.14 g/mol | CAS Common Chemistry |
| 162.14399999999998 g/mol | RDKit | |
| 162.144 g/mol | RDKit | |
| Canonical SMILES | O=C1OC(=O)C=2C1=CC=CC2C | CAS Common Chemistry |
| InChI | InChI=1S/C9H6O3/c1-5-3-2-4-6-7(5)9(11)12-8(6)10/h2-4H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=TWWAWPHAOPTQEU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 114.5-117 °C | CAS Common Chemistry |
| Name | 3-Methylphthalic 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 | 1.30562 | RDKit |
| 1.3056 | RDKit | |
| Molar Refractivity | 40.92500000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1111 | RDKit |
| 0.11 | chempirical lib | |
| Exact Mass | 162.031694052 g/mol | RDKit |
| Boiling Point | 125 °C @ 0.4 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 = 162.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H6O3.
