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Molecule
4-Nitrosophenol
CAS: 104-91-6 · C6H5NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 104-91-6
- Molecular Formula
- C6H5NO2
- Molecular Mass
- 123.11 g/mol
Identifiers
CAS Registry Number
104-91-6
SMILES
O=Nc1ccc(O)cc1
InChI Key
JSTCPNFNKICNNO-UHFFFAOYSA-N
InChI
InChI=1S/C6H5NO2/c8-6-3-1-5(7-9)2-4-6/h1-4,8H
Names and Synonyms
- 4-Nitrosophenol Systematic Name
- Phenol, 4-nitroso- Synonym
- Phenol, p-nitroso- Synonym
- 4-Nitrosophenol Synonym
- p-Nitrosophenol Synonym
- Nitrosophenol Synonym
- NSC 3124 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 123.11 g/mol | CAS Common Chemistry |
| 123.11099999999996 g/mol | RDKit | |
| 123.111 g/mol | RDKit | |
| Canonical SMILES | O=NC1=CC=C(O)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H5NO2/c8-6-3-1-5(7-9)2-4-6/h1-4,8H | CAS Common Chemistry |
| InChI Key | InChIKey=JSTCPNFNKICNNO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 144 °C (decomp) | CAS Common Chemistry |
| Name | 4-Nitrosophenol | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 49.66 Ų | RDKit |
| LogP | 1.7900999999999998 | RDKit |
| 1.7901 | RDKit | |
| Molar Refractivity | 33.561800000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 123.0320284 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
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 = 123.11 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H5NO2.
