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Molecule
Diphenyl Cyanocarbonimidate
CAS: 79463-77-7 · C14H10N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 79463-77-7
- Molecular Formula
- C14H10N2O2
- Molecular Mass
- 238.25 g/mol
Identifiers
CAS Registry Number
79463-77-7
SMILES
N#CN=C(Oc1ccccc1)Oc1ccccc1
InChI Key
SLIKWVTWIGHFJE-UHFFFAOYSA-N
InChI
InChI=1S/C14H10N2O2/c15-11-16-14(17-12-7-3-1-4-8-12)18-13-9-5-2-6-10-13/h1-10H
Names and Synonyms
- Diphenyl Cyanocarbonimidate Common Name
- Carbonimidic acid, N-cyano-, diphenyl ester Synonym
- Carbonimidic acid, cyano-, diphenyl ester Synonym
- Diphenyl N-cyanoimidocarbonate Synonym
- Diphenyl cyanocarbonimidate Synonym
- Diphenyl N-cyanocarbonimidate Synonym
- Diphenoxymethylenecyanamide Synonym
- N-Cyanocarbonimidic acid diphenyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 238.25 g/mol | CAS Common Chemistry |
| 238.246 g/mol | RDKit | |
| Canonical SMILES | N#CN=C(OC=1C=CC=CC1)OC=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C14H10N2O2/c15-11-16-14(17-12-7-3-1-4-8-12)18-13-9-5-2-6-10-13/h1-10H | CAS Common Chemistry |
| InChI Key | InChIKey=SLIKWVTWIGHFJE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 156-158 °C | CAS Common Chemistry |
| Name | Diphenyl cyanocarbonimidate | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 54.61 Ų | RDKit |
| LogP | 2.9814800000000012 | RDKit |
| 2.9815 | RDKit | |
| Molar Refractivity | 67.18800000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 238.07422756 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 = 238.25 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H10N2O2.
