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Molecule
2-Biphenyl Isocyanate
CAS: 17337-13-2 · C13H9NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 17337-13-2
- Molecular Formula
- C13H9NO
- Molecular Mass
- 195.22 g/mol
Identifiers
CAS Registry Number
17337-13-2
SMILES
O=C=Nc1ccccc1-c1ccccc1
InChI Key
IHHUGFJSEJSCGE-UHFFFAOYSA-N
InChI
InChI=1S/C13H9NO/c15-10-14-13-9-5-4-8-12(13)11-6-2-1-3-7-11/h1-9H
Names and Synonyms
- 2-Biphenyl Isocyanate Synonym
- 1,1′-Biphenyl, 2-isocyanato- Synonym
- Isocyanic acid, 2-biphenylyl ester Synonym
- 2-Isocyanato-1,1′-biphenyl Synonym
- o-Biphenylyl isocyanate Synonym
- 2-Isocyanatobiphenyl Synonym
- 2-Biphenylyl isocyanate Synonym
- 2-Phenylphenyl isocyanate Synonym
- 2-Biphenyl isocyanate Synonym
- NSC 8076 Synonym
- 1-Isocyanato-2-phenylbenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 195.22 g/mol | CAS Common Chemistry |
| 195.22099999999998 g/mol | RDKit | |
| 195.221 g/mol | RDKit | |
| 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 |
| 3.3209 | RDKit | |
| Molar Refractivity | 59.65950000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 195.068413908 g/mol | RDKit |
| Boiling Point | 100 °C @ 0.5-1 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
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MW = 195.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H9NO.
