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Molecule
4-Methylphthalic Anhydride
CAS: 19438-61-0 · C9H6O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 19438-61-0
- Molecular Formula
- C9H6O3
- Molecular Mass
- 162.14 g/mol
Identifiers
CAS Registry Number
19438-61-0
SMILES
Cc1ccc2c(c1)C(=O)OC2=O
InChI Key
ZOXBWJMCXHTKNU-UHFFFAOYSA-N
InChI
InChI=1S/C9H6O3/c1-5-2-3-6-7(4-5)9(11)12-8(6)10/h2-4H,1H3
Names and Synonyms
- 4-Methylphthalic Anhydride Synonym
- 1,3-Isobenzofurandione, 5-methyl- Synonym
- Phthalic anhydride, 4-methyl- Synonym
- 5-Methyl-1,3-isobenzofurandione Synonym
- 4-Methylphthalic anhydride Synonym
- 4-Methylphthalic acid anhydride Synonym
- 5-Methylisobenzofuran-1,3-dione Synonym
- 5-Methyl-2-benzofuran-1,3-dione 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 | |
| Boiling Point | 299 °C | CAS Common Chemistry |
| Canonical SMILES | O=C1OC(=O)C2=CC(=CC=C12)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H6O3/c1-5-2-3-6-7(4-5)9(11)12-8(6)10/h2-4H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZOXBWJMCXHTKNU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 93 °C | CAS Common Chemistry |
| Name | 4-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 |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
140
120
100
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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.
