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Bis(Phenylmethyl) Carbonate
CAS: 3459-92-5 | C15H14O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3459-92-5
Molecular Formula:
C15H14O3
Molecular Mass:
242.27 g/mol
Names and Synonyms:
Bis(Phenylmethyl) Carbonate
Carbonic acid, bis(phenylmethyl) ester
Carbonic acid, dibenzyl ester
Bis(phenylmethyl) carbonate
Dibenzyl carbonate
Benzyl carbonate
NSC 406789
Identifiers:
SMILES:
O=C(OCc1ccccc1)OCc1ccccc1
InChI:
InChI=1S/C15H14O3/c16-15(17-11-13-7-3-1-4-8-13)18-12-14-9-5-2-6-10-14/h1-10H,11-12H2
Key Properties
Boiling Point
175-180 °C @ Press: 4 Torr
CAS Common Chemistry
Melting Point
29-29.5 °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 | 242.27 g/mol | CAS Common Chemistry |
| 242.27399999999997 g/mol | RDKit | |
| 242.094294308 g/mol | RDKit | |
| Boiling Point | 175-180 °C @ Press: 4 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC=1C=CC=CC1)OCC=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C15H14O3/c16-15(17-11-13-7-3-1-4-8-13)18-12-14-9-5-2-6-10-14/h1-10H,11-12H2 | CAS Common Chemistry |
| InChI Key | InChIKey=PIZLBWGMERQCOC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 29-29.5 °C | CAS Common Chemistry |
| Name | Bis(phenylmethyl) carbonate | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 35.53 Ų | RDKit |
| LogP | 3.540000000000002 | RDKit |
| Molar Refractivity | 67.85800000000005 | RDKit |
