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Molecule
2-[(4-Nitrophenyl)Thio]Ethanol
CAS: 13287-76-8 · C8H9NO3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13287-76-8
- Molecular Formula
- C8H9NO3S
- Molecular Mass
- 199.23 g/mol
Identifiers
CAS Registry Number
13287-76-8
SMILES
O=[N+]([O-])c1ccc(SCCO)cc1
InChI Key
RVYZERYSWJUUJY-UHFFFAOYSA-N
InChI
InChI=1S/C8H9NO3S/c10-5-6-13-8-3-1-7(2-4-8)9(11)12/h1-4,10H,5-6H2
Names and Synonyms
- 2-[(4-Nitrophenyl)Thio]Ethanol Synonym
- Ethanol, 2-[(4-nitrophenyl)thio]- Synonym
- Ethanol, 2-[(p-nitrophenyl)thio]- Synonym
- 2-[(4-Nitrophenyl)thio]ethanol Synonym
- 2-Hydroxyethyl p-nitrophenyl sulfide Synonym
- 2-[(p-Nitrophenyl)thio]ethanol Synonym
- 4-Nitrophenyl 2-hydroxyethyl sulfide Synonym
- 2-Hydroxyethyl 4-nitrophenyl sulfide Synonym
- 2-(4-Nitrophenylthio)ethanol Synonym
- 2-[(4-Nitrophenyl)sulfanyl]ethan-1-ol Synonym
- 2-(4-Nitrophenyl)sulfanylethanol Synonym
- 2-[(4-Nitrophenyl)sulfanyl]ethanol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 199.23 g/mol | CAS Common Chemistry |
| 199.23099999999997 g/mol | RDKit | |
| 199.231 g/mol | RDKit | |
| 199.224 g/mol | chempirical lib | |
| Canonical SMILES | O=N(=O)C1=CC=C(SCCO)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H9NO3S/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=RVYZERYSWJUUJY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 86 °C | CAS Common Chemistry |
| Name | 2-[(4-Nitrophenyl)thio]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 | 63.370000000000005 Ų | RDKit |
| 63.37 Ų | RDKit | |
| LogP | 1.6792 | RDKit |
| Molar Refractivity | 50.90620000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 199.030314148 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 = 199.23 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H9NO3S.
