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Molecule
4′-Nitro[1,1′-Biphenyl]-4-Ol
CAS: 3916-44-7 · C12H9NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3916-44-7
- Molecular Formula
- C12H9NO3
- Molecular Mass
- 215.21 g/mol
Identifiers
CAS Registry Number
3916-44-7
SMILES
O=[N+]([O-])c1ccc(-c2ccc(O)cc2)cc1
InChI Key
ZNDJDQOECGBUNK-UHFFFAOYSA-N
InChI
InChI=1S/C12H9NO3/c14-12-7-3-10(4-8-12)9-1-5-11(6-2-9)13(15)16/h1-8,14H
Names and Synonyms
- 4′-Nitro[1,1′-Biphenyl]-4-Ol Synonym
- [1,1′-Biphenyl]-4-ol, 4′-nitro- Synonym
- 4-Biphenylol, 4′-nitro- Synonym
- Phenol, p-(p-nitrophenyl)- Synonym
- 4′-Nitro[1,1′-biphenyl]-4-ol Synonym
- 4-Hydroxy-4′-nitrobiphenyl Synonym
- 4′-Hydroxy-4-nitrobiphenyl Synonym
- 4′-Nitro-4-biphenylol Synonym
- NSC 95704 Synonym
- 4′-Nitro-1,1′-biphenyl-4-ol Synonym
- 4-(4-Nitrophenyl)phenol Synonym
- 4-Nitro-4′-hydroxybiphenyl 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)C1=CC=C(C=C1)C=2C=CC(O)=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H9NO3/c14-12-7-3-10(4-8-12)9-1-5-11(6-2-9)13(15)16/h1-8,14H | CAS Common Chemistry |
| InChI Key | InChIKey=ZNDJDQOECGBUNK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 107 °C | CAS Common Chemistry |
| Name | 4′-Nitro[1,1′-biphenyl]-4-ol | 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 | 2.9674000000000005 | 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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| 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.
