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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
Names and Synonyms:
3-Methylphthalic Anhydride
1,3-Isobenzofurandione, 4-methyl-
Phthalic anhydride, 3-methyl-
4-Methyl-1,3-isobenzofurandione
2,3-Toluenedicarboxylic anhydride
3-Methylphthalic anhydride
NSC 61875
3-Methylphthalicacidanhydride
Identifiers:
SMILES:
Cc1cccc2c1C(=O)OC2=O
InChI:
InChI=1S/C9H6O3/c1-5-3-2-4-6-7(5)9(11)12-8(6)10/h2-4H,1H3
Key Properties
Boiling Point
125 °C @ Press: 0.4 Torr
CAS Common Chemistry
Melting Point
114.5-117 °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 | 162.14 g/mol | CAS Common Chemistry |
| 162.14399999999998 g/mol | RDKit | |
| 162.031694052 g/mol | RDKit | |
| Boiling Point | 125 °C @ Press: 0.4 Torr | CAS Common Chemistry |
| 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 |
| LogP | 1.30562 | RDKit |
| Molar Refractivity | 40.92500000000001 | RDKit |
