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4-Tert-Butylphthalic Anhydride
CAS: 32703-79-0 | C12H12O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
32703-79-0
Molecular Formula:
C12H12O3
Molecular Mass:
204.22 g/mol
Names and Synonyms:
4-Tert-Butylphthalic Anhydride
1,3-Isobenzofurandione, 5-(1,1-dimethylethyl)-
Phthalic anhydride, 4-tert-butyl-
5-(1,1-Dimethylethyl)-1,3-isobenzofurandione
4-tert-Butylphthalic anhydride
4-tert-Butyl phthalic acid anhydride
5-tert-Butyl-1,3-isobenzofurandione
Identifiers:
SMILES:
CC(C)(C)c1ccc2c(c1)C(=O)OC2=O
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
Key Properties
Melting Point
75.5-76.5 °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 | 204.22 g/mol | CAS Common Chemistry |
| 204.22499999999997 g/mol | RDKit | |
| 204.078644244 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 |
| LogP | 2.2947000000000006 | RDKit |
| Molar Refractivity | 54.88800000000003 | RDKit |
