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Molecule
4-[(2-Hydroxyethyl)Amino]-3-Nitrophenol
CAS: 65235-31-6 · C8H10N2O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 65235-31-6
- Molecular Formula
- C8H10N2O4
- Molecular Mass
- 198.18 g/mol
Identifiers
CAS Registry Number
65235-31-6
SMILES
O=[N+]([O-])c1cc(O)ccc1NCCO
InChI Key
UXKLYBMQAHYULT-UHFFFAOYSA-N
InChI
InChI=1S/C8H10N2O4/c11-4-3-9-7-2-1-6(12)5-8(7)10(13)14/h1-2,5,9,11-12H,3-4H2
Names and Synonyms
- 4-[(2-Hydroxyethyl)Amino]-3-Nitrophenol Synonym
- Phenol, 4-[(2-hydroxyethyl)amino]-3-nitro- Synonym
- 4-[(2-Hydroxyethyl)amino]-3-nitrophenol Synonym
- 3-Nitro-4-N-(β-hydroxyethyl)aminophenol Synonym
- 3-Nitro-4-β-hydroxyethylaminophenol Synonym
- HC Red 54 Synonym
- HC Red B 54 Synonym
- Jarocol NHEAP Synonym
- HC Red No. 54 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 198.18 g/mol | CAS Common Chemistry |
| 198.17799999999997 g/mol | RDKit | |
| 198.178 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC(O)=CC=C1NCCO | CAS Common Chemistry |
| InChI | InChI=1S/C8H10N2O4/c11-4-3-9-7-2-1-6(12)5-8(7)10(13)14/h1-2,5,9,11-12H,3-4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=UXKLYBMQAHYULT-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-[(2-Hydroxyethyl)amino]-3-nitrophenol | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 95.63000000000001 Ų | RDKit |
| 95.63 Ų | RDKit | |
| 90.79 Ų | chempirical lib | |
| LogP | 0.7045999999999999 | RDKit |
| 0.7046 | RDKit | |
| Molar Refractivity | 50.33670000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 198.0640568 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
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20
0 ppm
| 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 = 198.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H10N2O4.
