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Diphenyl Cyanocarbonimidate
CAS: 79463-77-7 | C14H10N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
79463-77-7
Molecular Formula:
C14H10N2O2
Molecular Mass:
238.25 g/mol
Names and Synonyms:
Diphenyl Cyanocarbonimidate
Carbonimidic acid, N-cyano-, diphenyl ester
Carbonimidic acid, cyano-, diphenyl ester
Diphenyl N-cyanoimidocarbonate
Diphenyl cyanocarbonimidate
Diphenyl N-cyanocarbonimidate
Diphenoxymethylenecyanamide
N-Cyanocarbonimidic acid diphenyl ester
Identifiers:
SMILES:
N#CN=C(Oc1ccccc1)Oc1ccccc1
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
Key Properties
Melting Point
156-158 °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 | 238.25 g/mol | CAS Common Chemistry |
| 238.246 g/mol | RDKit | |
| 238.07422756 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 |
| Molar Refractivity | 67.18800000000003 | RDKit |
