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Molecule
1-Nitro-4-Phenoxybenzene
CAS: 620-88-2 · C12H9NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 620-88-2
- Molecular Formula
- C12H9NO3
- Molecular Mass
- 215.21 g/mol
Identifiers
CAS Registry Number
620-88-2
SMILES
O=[N+]([O-])c1ccc(Oc2ccccc2)cc1
InChI Key
JDTMUJBWSGNMGR-UHFFFAOYSA-N
InChI
InChI=1S/C12H9NO3/c14-13(15)10-6-8-12(9-7-10)16-11-4-2-1-3-5-11/h1-9H
Names and Synonyms
- 1-Nitro-4-Phenoxybenzene Synonym
- Benzene, 1-nitro-4-phenoxy- Synonym
- Ether, p-nitrophenyl phenyl Synonym
- 1-Nitro-4-phenoxybenzene Synonym
- p-Nitrodiphenyl ether Synonym
- p-Nitrophenyl phenyl ether Synonym
- 4-Nitrodiphenyl ether Synonym
- 4-Nitrophenyl phenyl ether Synonym
- 4-Phenoxynitrobenzene Synonym
- RH 0211 Synonym
- NSC 5420 Synonym
- NSC 57080 Synonym
- 4-Phenoxy-1-nitrobenzene Synonym
- 1-Phenoxy-4-nitrobenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 215.21 g/mol | CAS Common Chemistry |
| 215.20800000000003 g/mol | RDKit | |
| 215.208 g/mol | RDKit | |
| Boiling Point | 320 °C | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)C1=CC=C(OC=2C=CC=CC2)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C12H9NO3/c14-13(15)10-6-8-12(9-7-10)16-11-4-2-1-3-5-11/h1-9H | CAS Common Chemistry |
| InChI Key | InChIKey=JDTMUJBWSGNMGR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 61 °C | CAS Common Chemistry |
| Name | 1-Nitro-4-phenoxybenzene | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 52.370000000000005 Ų | RDKit |
| 52.37 Ų | RDKit | |
| 47.53 Ų | chempirical lib | |
| LogP | 3.387100000000001 | RDKit |
| 3.3871 | RDKit | |
| Molar Refractivity | 59.61240000000003 cm³/mol | RDKit |
| Formal Charge | 0 | chempirical lib |
| Ring Count | 2 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 215.058243148 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 215.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H9NO3.
