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Molecule
4-Tert-Butylphthalic Anhydride
CAS: 32703-79-0 · C12H12O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 32703-79-0
- Molecular Formula
- C12H12O3
- Molecular Mass
- 204.22 g/mol
Identifiers
CAS Registry Number
32703-79-0
SMILES
CC(C)(C)c1ccc2c(c1)C(=O)OC2=O
InChI Key
YLJYVKLZVHWUCT-UHFFFAOYSA-N
InChI
InChI=1S/C12H12O3/c1-12(2,3)7-4-5-8-9(6-7)11(14)15-10(8)13/h4-6H,1-3H3
Names and Synonyms
- 4-Tert-Butylphthalic Anhydride Systematic Name
- 1,3-Isobenzofurandione, 5-(1,1-dimethylethyl)- Synonym
- Phthalic anhydride, 4-tert-butyl- Synonym
- 5-(1,1-Dimethylethyl)-1,3-isobenzofurandione Synonym
- 4-tert-Butylphthalic anhydride Synonym
- 4-tert-Butyl phthalic acid anhydride Synonym
- 5-tert-Butyl-1,3-isobenzofurandione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 204.22 g/mol | CAS Common Chemistry |
| 204.22499999999997 g/mol | RDKit | |
| 204.225 g/mol | RDKit | |
| Canonical SMILES | O=C1OC(=O)C2=CC(=CC=C12)C(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H12O3/c1-12(2,3)7-4-5-8-9(6-7)11(14)15-10(8)13/h4-6H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YLJYVKLZVHWUCT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 75.5-76.5 °C | CAS Common Chemistry |
| Name | 4-tert-Butylphthalic anhydride | CAS Common Chemistry |
| Heavy Atom Count | 15 | 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 | 2.2947000000000006 | RDKit |
| 2.2947 | RDKit | |
| Molar Refractivity | 54.88800000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 204.078644244 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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| 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 = 204.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H12O3.
