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2-Nitrobiphenyl
CAS: 86-00-0 | C12H9NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
86-00-0
Molecular Formula:
C12H9NO2
Molecular Mass:
199.21 g/mol
Names and Synonyms:
2-Nitrobiphenyl
1,1′-Biphenyl, 2-nitro-
Biphenyl, 2-nitro-
2-Nitro-1,1′-biphenyl
o-Nitrobiphenyl
2-Nitrobiphenyl
o-Nitrodiphenyl
ONB
2-Phenylnitrobenzene
NSC 5532
2′-Nitrobiphenyl
o-Nitrophenyl benzene
Identifiers:
SMILES:
O=[N+]([O-])c1ccccc1-c1ccccc1
InChI:
InChI=1S/C12H9NO2/c14-13(15)12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9H
Key Properties
Boiling Point
320 °C
CAS Common Chemistry
Melting Point
37.2 °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 | 199.21 g/mol | CAS Common Chemistry |
| 199.209 g/mol | RDKit | |
| 199.063328528 g/mol | RDKit | |
| Boiling Point | 320 °C | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)C=1C=CC=CC1C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H9NO2/c14-13(15)12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9H | CAS Common Chemistry |
| InChI Key | InChIKey=YOJKKXRJMXIKSR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 37.2 °C | CAS Common Chemistry |
| Name | 2-Nitrobiphenyl | 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 | 43.14 Ų | RDKit |
| LogP | 3.261800000000002 | RDKit |
| Molar Refractivity | 58.53240000000003 | RDKit |
