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1,3-Dihydro-1,3-Dioxo-2H-Isoindol-2-Yl 1,1-Dimethylethyl Carbonate
CAS: 15263-20-4 | C13H13NO5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
15263-20-4
Molecular Formula:
C13H13NO5
Molecular Mass:
263.25 g/mol
Names and Synonyms:
1,3-Dihydro-1,3-Dioxo-2H-Isoindol-2-Yl 1,1-Dimethylethyl Carbonate
Carbonic acid, 1,3-dihydro-1,3-dioxo-2H-isoindol-2-yl 1,1-dimethylethyl ester
Phthalimide, N-(carboxyoxy)-, tert-butyl ester
1H-Isoindole-1,3(2H)-dione, 2-[[(1,1-dimethylethoxy)carbonyl]oxy]-
Carbonic acid, mono-tert-butyl ester, O-phthalimido deriv.
1,3-Dihydro-1,3-dioxo-2H-isoindol-2-yl 1,1-dimethylethyl carbonate
N-(tert-Butoxycarbonyloxy)-phthalimide
Identifiers:
SMILES:
CC(C)(C)OC(=O)ON1C(=O)c2ccccc2C1=O
InChI:
InChI=1S/C13H13NO5/c1-13(2,3)18-12(17)19-14-10(15)8-6-4-5-7-9(8)11(14)16/h4-7H,1-3H3
Key Properties
Melting Point
118 °C (decomp)
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
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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 | 263.25 g/mol | CAS Common Chemistry |
| 263.24899999999997 g/mol | RDKit | |
| 263.07937251600003 g/mol | RDKit | |
| Canonical SMILES | O=C(ON1C(=O)C=2C=CC=CC2C1=O)OC(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C13H13NO5/c1-13(2,3)18-12(17)19-14-10(15)8-6-4-5-7-9(8)11(14)16/h4-7H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MCWXBNWFVFOQAS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 118 °C (decomp) | CAS Common Chemistry |
| Name | 1,3-Dihydro-1,3-dioxo-2H-isoindol-2-yl 1,1-dimethylethyl carbonate | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 72.91 Ų | RDKit |
| LogP | 2.1493 | RDKit |
| Molar Refractivity | 64.26100000000002 | RDKit |
