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Molecule
4-Phenyl-2-Nitrophenol
CAS: 885-82-5 · C12H9NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 885-82-5
- Molecular Formula
- C12H9NO3
- Molecular Mass
- 215.21 g/mol
Identifiers
CAS Registry Number
885-82-5
SMILES
O=[N+]([O-])c1cc(-c2ccccc2)ccc1O
InChI Key
JDDNJJBXFOLPKX-UHFFFAOYSA-N
InChI
InChI=1S/C12H9NO3/c14-12-7-6-10(8-11(12)13(15)16)9-4-2-1-3-5-9/h1-8,14H
Names and Synonyms
- 4-Phenyl-2-Nitrophenol Systematic Name
- [1,1′-Biphenyl]-4-ol, 3-nitro- Synonym
- 4-Biphenylol, 3-nitro- Synonym
- Phenol, 2-nitro-4-phenyl- Synonym
- 3-Nitro[1,1′-biphenyl]-4-ol Synonym
- 2-Nitro-p-phenylphenol Synonym
- 2-Nitro-4-phenylphenol Synonym
- 3-Nitro-4-biphenylol Synonym
- 4-Hydroxy-3-nitrobiphenyl Synonym
- 4-Phenyl-2-nitrophenol Synonym
- 3-Nitro-4-hydroxybiphenyl Synonym
- NSC 95810 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 215.21 g/mol | CAS Common Chemistry |
| 215.208 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C=1C=C(C=CC1O)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H9NO3/c14-12-7-6-10(8-11(12)13(15)16)9-4-2-1-3-5-9/h1-8,14H | CAS Common Chemistry |
| InChI Key | InChIKey=JDDNJJBXFOLPKX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 66 °C | CAS Common Chemistry |
| Name | 4-Phenyl-2-nitrophenol | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 63.370000000000005 Ų | RDKit |
| 63.37 Ų | RDKit | |
| 58.53 Ų | chempirical lib | |
| LogP | 2.967400000000001 | RDKit |
| 2.9674 | RDKit | |
| Molar Refractivity | 60.19720000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 215.058243148 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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.
