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Molecule
2-Nitrobenzeneethanol
CAS: 15121-84-3 · C8H9NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 15121-84-3
- Molecular Formula
- C8H9NO3
- Molecular Mass
- 167.16 g/mol
Identifiers
CAS Registry Number
15121-84-3
SMILES
O=[N+]([O-])c1ccccc1CCO
InChI Key
SLRIOXRBAPBGEI-UHFFFAOYSA-N
InChI
InChI=1S/C8H9NO3/c10-6-5-7-3-1-2-4-8(7)9(11)12/h1-4,10H,5-6H2
Names and Synonyms
- 2-Nitrobenzeneethanol Synonym
- Benzeneethanol, 2-nitro- Synonym
- Phenethyl alcohol, o-nitro- Synonym
- 2-Nitrobenzeneethanol Synonym
- 2-(o-Nitrophenyl)ethanol Synonym
- o-Nitrophenethyl alcohol Synonym
- 2-(o-Nitrophenyl)ethyl alcohol Synonym
- 2-Nitrophenethyl alcohol Synonym
- 2-(2-Nitrophenyl)ethanol Synonym
- 2-(2-Hydroxyethyl)nitrobenzene Synonym
- 1-(2-Hydroxyethyl)-2-nitrobenzene Synonym
- 2-(2-Nitrophenyl)ethan-1-ol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 167.16 g/mol | CAS Common Chemistry |
| 167.16399999999996 g/mol | RDKit | |
| 167.164 g/mol | RDKit | |
| Density | 1.25 g/cm³ | CAS Common Chemistry |
| 1.253 g/cm3 @ 22 °C | CAS Common Chemistry | |
| Boiling Point | 267 °C | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)C=1C=CC=CC1CCO | CAS Common Chemistry |
| InChI | InChI=1S/C8H9NO3/c10-6-5-7-3-1-2-4-8(7)9(11)12/h1-4,10H,5-6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=SLRIOXRBAPBGEI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 2 °C | CAS Common Chemistry |
| Name | 2-Nitrobenzeneethanol | 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...
10 ppm
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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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Quick conversion
MW = 167.16 g/mol; density = 1.250 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H9NO3.
