Back to Search
2-Phenoxyphenylisocyanate
CAS: 59377-20-7 | C13H9NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
59377-20-7
Molecular Formula:
C13H9NO2
Molecular Mass:
211.22 g/mol
Names and Synonyms:
2-Phenoxyphenylisocyanate
Benzene, 1-isocyanato-2-phenoxy-
Isocyanic acid, o-phenoxyphenyl ester
1-Isocyanato-2-phenoxybenzene
2-Phenoxyphenylisocyanate
o-Phenoxyphenyl isocyanate
Identifiers:
SMILES:
O=C=Nc1ccccc1Oc1ccccc1
InChI:
InChI=1S/C13H9NO2/c15-10-14-12-8-4-5-9-13(12)16-11-6-2-1-3-7-11/h1-9H
Key Properties
Boiling Point
162-164 °C @ Press: 14 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 | 211.22 g/mol | CAS Common Chemistry |
| 211.21999999999997 g/mol | RDKit | |
| 211.063328528 g/mol | RDKit | |
| Boiling Point | 162-164 °C @ Press: 14 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C=NC=1C=CC=CC1OC=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C13H9NO2/c15-10-14-12-8-4-5-9-13(12)16-11-6-2-1-3-7-11/h1-9H | CAS Common Chemistry |
| InChI Key | InChIKey=KCHQIPPONLLUGU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Phenoxyphenylisocyanate | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 38.66 Ų | RDKit |
| LogP | 3.446200000000002 | RDKit |
| Molar Refractivity | 60.73950000000003 | RDKit |
