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Molecule
Bis(Phenylmethyl) Carbonate
CAS: 3459-92-5 · C15H14O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3459-92-5
- Molecular Formula
- C15H14O3
- Molecular Mass
- 242.27 g/mol
Identifiers
CAS Registry Number
3459-92-5
SMILES
O=C(OCc1ccccc1)OCc1ccccc1
InChI Key
PIZLBWGMERQCOC-UHFFFAOYSA-N
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
Names and Synonyms
- Bis(Phenylmethyl) Carbonate Synonym
- Carbonic acid, bis(phenylmethyl) ester Synonym
- Carbonic acid, dibenzyl ester Synonym
- Bis(phenylmethyl) carbonate Synonym
- Dibenzyl carbonate Synonym
- Benzyl carbonate Synonym
- NSC 406789 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 242.27 g/mol | CAS Common Chemistry |
| 242.27399999999997 g/mol | RDKit | |
| 242.274 g/mol | RDKit | |
| 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 |
| 3.54 | RDKit | |
| Molar Refractivity | 67.85800000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1333 | RDKit |
| 0.13 | chempirical lib | |
| Exact Mass | 242.094294308 g/mol | RDKit |
| Boiling Point | 175-180 °C @ 4 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 242.27 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H14O3.
