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Molecule
Diphenyl Carbonate
CAS: 102-09-0 · C13H10O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 102-09-0
- Molecular Formula
- C13H10O3
- Molecular Mass
- 214.22 g/mol
Identifiers
CAS Registry Number
102-09-0
SMILES
O=C(Oc1ccccc1)Oc1ccccc1
InChI Key
ROORDVPLFPIABK-UHFFFAOYSA-N
InChI
InChI=1S/C13H10O3/c14-13(15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12/h1-10H
Names and Synonyms
- Diphenyl Carbonate Synonym
- Carbonic acid, diphenyl ester Synonym
- Diphenyl carbonate Synonym
- Phenyl carbonate ((PhO)2CO) Synonym
- Phenyl carbonate Synonym
- NSC 37087 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 214.22 g/mol | CAS Common Chemistry |
| 214.21999999999997 g/mol | RDKit | |
| Density | 1.12 g/cm³ | CAS Common Chemistry |
| 1.1215 g/cm3 @ 87 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Diphenyl_carbonate | CAS Common Chemistry |
| Boiling Point | 302-306 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OC=1C=CC=CC1)OC=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C13H10O3/c14-13(15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12/h1-10H | CAS Common Chemistry |
| InChI Key | InChIKey=ROORDVPLFPIABK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 80-81 °C | CAS Common Chemistry |
| Name | Diphenyl carbonate | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 35.53 Ų | RDKit |
| LogP | 3.264400000000002 | RDKit |
| 3.2644 | RDKit | |
| Molar Refractivity | 59.53600000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 214.06299418 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 214.22 g/mol; density = 1.120 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H10O3.
