Back to Search
Molecule
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
Identifiers
CAS Registry Number
59377-20-7
SMILES
O=C=Nc1ccccc1Oc1ccccc1
InChI Key
KCHQIPPONLLUGU-UHFFFAOYSA-N
InChI
InChI=1S/C13H9NO2/c15-10-14-12-8-4-5-9-13(12)16-11-6-2-1-3-7-11/h1-9H
Names and Synonyms
- 2-Phenoxyphenylisocyanate Synonym
- Benzene, 1-isocyanato-2-phenoxy- Synonym
- Isocyanic acid, o-phenoxyphenyl ester Synonym
- 1-Isocyanato-2-phenoxybenzene Synonym
- 2-Phenoxyphenylisocyanate Synonym
- o-Phenoxyphenyl isocyanate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 211.22 g/mol | CAS Common Chemistry |
| 211.21999999999997 g/mol | RDKit | |
| 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 |
| 3.4462 | RDKit | |
| Molar Refractivity | 60.73950000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 211.063328528 g/mol | RDKit |
| Boiling Point | 162-164 °C @ 14 Torr | CAS Common Chemistry |
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
Convert
Quick conversion
MW = 211.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H9NO2.
