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Molecule
4-Nitro-1,1′-Biphenyl
CAS: 92-93-3 · C12H9NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 92-93-3
- Molecular Formula
- C12H9NO2
- Molecular Mass
- 199.21 g/mol
Identifiers
CAS Registry Number
92-93-3
SMILES
O=[N+]([O-])c1ccc(-c2ccccc2)cc1
InChI Key
BAJQRLZAPXASRD-UHFFFAOYSA-N
InChI
InChI=1S/C12H9NO2/c14-13(15)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H
Names and Synonyms
- 4-Nitro-1,1′-Biphenyl Synonym
- 1,1′-Biphenyl, 4-nitro- Synonym
- Biphenyl, 4-nitro- Synonym
- 4-Nitro-1,1′-biphenyl Synonym
- 4-Nitrobiphenyl Synonym
- Ba 2794 Synonym
- p-Nitrobiphenyl Synonym
- p-Nitrodiphenyl Synonym
- 4-Nitrodiphenyl Synonym
- 1-Nitro-4-phenylbenzene Synonym
- p-Phenylnitrobenzene Synonym
- 4-Phenylnitrobenzene Synonym
- NSC 1324 Synonym
- 4-(4-Nitrophenyl)benzene 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 | |
| Canonical SMILES | O=N(=O)C=1C=CC(=CC1)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H9NO2/c14-13(15)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H | CAS Common Chemistry |
| InChI Key | InChIKey=BAJQRLZAPXASRD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 114 °C | CAS Common Chemistry |
| Name | 4-Nitro-1,1′-biphenyl | 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 |
| Boiling Point | 340 °C @ 760 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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| 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.
