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Molecule
2-Nitroethanol
CAS: 625-48-9 · C2H5NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 625-48-9
- Molecular Formula
- C2H5NO3
- Molecular Mass
- 91.07 g/mol
Identifiers
CAS Registry Number
625-48-9
SMILES
O=[N+]([O-])CCO
InChI Key
KIPMDPDAFINLIV-UHFFFAOYSA-N
InChI
InChI=1S/C2H5NO3/c4-2-1-3(5)6/h4H,1-2H2
Names and Synonyms
- 2-Nitroethanol Synonym
- Ethanol, 2-nitro- Synonym
- 2-Nitroethanol Synonym
- β-Nitroethanol Synonym
- NSC 16151 Synonym
- 2-Nitroethan-1-ol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 91.07 g/mol | CAS Common Chemistry |
| 91.066 g/mol | RDKit | |
| Density | 1.31 g/cm³ | CAS Common Chemistry |
| 1.309 g/cm3 @ 13.3 °C | CAS Common Chemistry | |
| Boiling Point | 194 °C | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)CCO | CAS Common Chemistry |
| InChI | InChI=1S/C2H5NO3/c4-2-1-3(5)6/h4H,1-2H2 | CAS Common Chemistry |
| InChI Key | InChIKey=KIPMDPDAFINLIV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -80 °C | CAS Common Chemistry |
| Name | 2-Nitroethanol | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 63.370000000000005 Ų | RDKit |
| 63.37 Ų | RDKit | |
| 58.53 Ų | chempirical lib | |
| LogP | -0.7446000000000002 | RDKit |
| -0.7446 | RDKit | |
| Molar Refractivity | 18.9472 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 91.02694302 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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 = 91.07 g/mol; density = 1.310 g/mL. Edit any field — others recompute live.
