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Molecule
3-Nitrobiphenyl
CAS: 2113-58-8 · C12H9NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2113-58-8
- Molecular Formula
- C12H9NO2
- Molecular Mass
- 199.21 g/mol
Identifiers
CAS Registry Number
2113-58-8
SMILES
O=[N+]([O-])c1cccc(-c2ccccc2)c1
InChI Key
FYRPEHRWMVMHQM-UHFFFAOYSA-N
InChI
InChI=1S/C12H9NO2/c14-13(15)12-8-4-7-11(9-12)10-5-2-1-3-6-10/h1-9H
Names and Synonyms
- 3-Nitrobiphenyl Synonym
- 1,1′-Biphenyl, 3-nitro- Synonym
- Biphenyl, 3-nitro- Synonym
- 3-Nitro-1,1′-biphenyl Synonym
- 3-Nitrobiphenyl Synonym
- m-Nitrobiphenyl Synonym
- 3-Nitrodiphenyl Synonym
- NSC 408697 Synonym
- 3-Phenylnitrobenzene Synonym
- 3′-Nitrobiphenyl Synonym
- m-Nitrophenyl benzene Synonym
- 1-Nitro-3-phenylbenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 199.21 g/mol | CAS Common Chemistry |
| 199.209 g/mol | RDKit | |
| Boiling Point | 227 °C | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)C1=CC=CC(=C1)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H9NO2/c14-13(15)12-8-4-7-11(9-12)10-5-2-1-3-6-10/h1-9H | CAS Common Chemistry |
| InChI Key | InChIKey=FYRPEHRWMVMHQM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 62 °C | CAS Common Chemistry |
| Name | 3-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 | 3.261800000000001 | RDKit |
| 3.2618 | RDKit | |
| Molar Refractivity | 58.53240000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 199.063328528 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 199.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H9NO2.
