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2-Biphenyl Isocyanate
CAS: 17337-13-2 | C13H9NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
17337-13-2
Molecular Formula:
C13H9NO
Molecular Mass:
195.22 g/mol
Names and Synonyms:
2-Biphenyl Isocyanate
1,1′-Biphenyl, 2-isocyanato-
Isocyanic acid, 2-biphenylyl ester
2-Isocyanato-1,1′-biphenyl
o-Biphenylyl isocyanate
2-Isocyanatobiphenyl
2-Biphenylyl isocyanate
2-Phenylphenyl isocyanate
2-Biphenyl isocyanate
NSC 8076
1-Isocyanato-2-phenylbenzene
Identifiers:
SMILES:
O=C=Nc1ccccc1-c1ccccc1
InChI:
InChI=1S/C13H9NO/c15-10-14-13-9-5-4-8-12(13)11-6-2-1-3-7-11/h1-9H
Key Properties
Boiling Point
100 °C @ Press: 0.5-1 Torr
CAS Common Chemistry
Melting Point
56 °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 | 195.22 g/mol | CAS Common Chemistry |
| 195.22099999999998 g/mol | RDKit | |
| 195.068413908 g/mol | RDKit | |
| Boiling Point | 100 °C @ Press: 0.5-1 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C=NC=1C=CC=CC1C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C13H9NO/c15-10-14-13-9-5-4-8-12(13)11-6-2-1-3-7-11/h1-9H | CAS Common Chemistry |
| InChI Key | InChIKey=IHHUGFJSEJSCGE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 56 °C | CAS Common Chemistry |
| Name | 2-Biphenyl isocyanate | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 29.43 Ų | RDKit |
| LogP | 3.3209000000000017 | RDKit |
| Molar Refractivity | 59.65950000000003 | RDKit |
