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Molecule
2-(4-Nitrophenyl)Ethanol
CAS: 100-27-6 · C8H9NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 100-27-6
- Molecular Formula
- C8H9NO3
- Molecular Mass
- 167.16 g/mol
Identifiers
CAS Registry Number
100-27-6
SMILES
O=[N+]([O-])c1ccc(CCO)cc1
InChI Key
IKMXRUOZUUKSON-UHFFFAOYSA-N
InChI
InChI=1S/C8H9NO3/c10-6-5-7-1-3-8(4-2-7)9(11)12/h1-4,10H,5-6H2
Names and Synonyms
- 2-(4-Nitrophenyl)Ethanol Systematic Name
- Benzeneethanol, 4-nitro- Synonym
- Phenethyl alcohol, p-nitro- Synonym
- 4-Nitrobenzeneethanol Synonym
- p-Nitrophenethyl alcohol Synonym
- 2-(p-Nitrophenyl)ethanol Synonym
- 4-Nitrophenethyl alcohol Synonym
- 2-(4-Nitrophenyl)ethanol Synonym
- p-Nitrophenylethyl alcohol Synonym
- 4-Nitrophenethanol Synonym
- 1-(2-Hydroxyethyl)-4-nitrobenzene Synonym
- 2-(4-Nitrophenyl)-1-ethanol Synonym
- NSC 55519 Synonym
- 2-(4-Nitrophenyl)ethyl alcohol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 167.16 g/mol | CAS Common Chemistry |
| 167.16400000000002 g/mol | RDKit | |
| 167.164 g/mol | RDKit | |
| Boiling Point | 177 °C | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)C1=CC=C(C=C1)CCO | CAS Common Chemistry |
| InChI | InChI=1S/C8H9NO3/c10-6-5-7-1-3-8(4-2-7)9(11)12/h1-4,10H,5-6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=IKMXRUOZUUKSON-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 63 °C | CAS Common Chemistry |
| Name | 2-(4-Nitrophenyl)ethanol | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 63.370000000000005 Ų | RDKit |
| 63.37 Ų | RDKit | |
| 58.53 Ų | chempirical lib | |
| LogP | 1.1296 | RDKit |
| Molar Refractivity | 43.886200000000024 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 167.058243148 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 = 167.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H9NO3.
