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2-[(4-Nitrophenyl)Thio]Ethanol
CAS: 13287-76-8 | C8H9NO3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13287-76-8
Molecular Formula:
C8H9NO3S
Molecular Mass:
199.23 g/mol
Names and Synonyms:
2-[(4-Nitrophenyl)Thio]Ethanol
Ethanol, 2-[(4-nitrophenyl)thio]-
Ethanol, 2-[(p-nitrophenyl)thio]-
2-[(4-Nitrophenyl)thio]ethanol
2-Hydroxyethyl p-nitrophenyl sulfide
2-[(p-Nitrophenyl)thio]ethanol
4-Nitrophenyl 2-hydroxyethyl sulfide
2-Hydroxyethyl 4-nitrophenyl sulfide
2-(4-Nitrophenylthio)ethanol
2-[(4-Nitrophenyl)sulfanyl]ethan-1-ol
2-(4-Nitrophenyl)sulfanylethanol
2-[(4-Nitrophenyl)sulfanyl]ethanol
Identifiers:
SMILES:
O=[N+]([O-])c1ccc(SCCO)cc1
InChI:
InChI=1S/C8H9NO3S/c10-5-6-13-8-3-1-7(2-4-8)9(11)12/h1-4,10H,5-6H2
Key Properties
Melting Point
86 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 199.23 g/mol | CAS Common Chemistry |
| 199.23099999999997 g/mol | RDKit | |
| 199.030314148 g/mol | RDKit | |
| 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 |
| LogP | 1.6792 | RDKit |
| Molar Refractivity | 50.90620000000003 | RDKit |
