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Phenyl Phenylmethyl Carbonate
CAS: 28170-07-2 | C14H12O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
28170-07-2
Molecular Formula:
C14H12O3
Molecular Mass:
228.25 g/mol
Names and Synonyms:
Phenyl Phenylmethyl Carbonate
Carbonic acid, phenyl phenylmethyl ester
Carbonic acid, benzyl phenyl ester
Phenyl phenylmethyl carbonate
Phenyl benzyl carbonate
Benzyl phenyl carbonate
Identifiers:
SMILES:
O=C(OCc1ccccc1)Oc1ccccc1
InChI:
InChI=1S/C14H12O3/c15-14(17-13-9-5-2-6-10-13)16-11-12-7-3-1-4-8-12/h1-10H,11H2
Key Properties
Boiling Point
127-131 °C @ Press: 0.1 Torr
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 | 228.25 g/mol | CAS Common Chemistry |
| 228.24699999999999 g/mol | RDKit | |
| 228.078644244 g/mol | RDKit | |
| Boiling Point | 127-131 °C @ Press: 0.1 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OC=1C=CC=CC1)OCC=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C14H12O3/c15-14(17-13-9-5-2-6-10-13)16-11-12-7-3-1-4-8-12/h1-10H,11H2 | CAS Common Chemistry |
| InChI Key | InChIKey=SNGLYCMNDNOLOF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Phenyl phenylmethyl carbonate | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 35.53 Ų | RDKit |
| LogP | 3.4022000000000014 | RDKit |
| Molar Refractivity | 63.69700000000004 | RDKit |
