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Molecule
2-(4-Nitrophenoxy)Ethanol
CAS: 16365-27-8 · C8H9NO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 16365-27-8
- Molecular Formula
- C8H9NO4
- Molecular Mass
- 183.16 g/mol
Identifiers
CAS Registry Number
16365-27-8
SMILES
O=[N+]([O-])c1ccc(OCCO)cc1
InChI Key
YAPAEYFBLRVUMH-UHFFFAOYSA-N
InChI
InChI=1S/C8H9NO4/c10-5-6-13-8-3-1-7(2-4-8)9(11)12/h1-4,10H,5-6H2
Names and Synonyms
- 2-(4-Nitrophenoxy)Ethanol Synonym
- Ethanol, 2-(4-nitrophenoxy)- Synonym
- Ethanol, 2-(p-nitrophenoxy)- Synonym
- 2-(4-Nitrophenoxy)ethanol Synonym
- β-Hydroxyethyl p-nitrophenyl ether Synonym
- 2-(p-Nitrophenoxy)ethanol Synonym
- 4-Nitro-(2-hydroxyethoxy)benzene Synonym
- NSC 30512 Synonym
- NSC 47172 Synonym
- 2-((4-Nitrophenyl)oxy)ethanol Synonym
- 2-(4-Nitrophenoxy)ethan-1-ol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 183.16 g/mol | CAS Common Chemistry |
| 183.16299999999998 g/mol | RDKit | |
| 183.163 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC=C(OCCO)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H9NO4/c10-5-6-13-8-3-1-7(2-4-8)9(11)12/h1-4,10H,5-6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=YAPAEYFBLRVUMH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 89-92 °C | CAS Common Chemistry |
| Name | 2-(4-Nitrophenoxy)ethanol | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 72.60000000000001 Ų | RDKit |
| 72.6 Ų | RDKit | |
| 67.76 Ų | chempirical lib | |
| LogP | 0.9659 | RDKit |
| Molar Refractivity | 45.67720000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 183.053157768 g/mol | RDKit |
| Boiling Point | 182-183 °C @ 1 Torr | CAS Common Chemistry |
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 |
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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 = 183.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H9NO4.
