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(4-Nitrophenyl)Methyl Thiocyanate
CAS: 13287-49-5 | C8H6N2O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13287-49-5
Molecular Formula:
C8H6N2O2S
Molecular Mass:
194.22 g/mol
Names and Synonyms:
(4-Nitrophenyl)Methyl Thiocyanate
Thiocyanic acid, (4-nitrophenyl)methyl ester
Thiocyanic acid, p-nitrobenzyl ester
Toluene, p-nitro-α-thiocyanato-
(4-Nitrophenyl)methyl thiocyanate
4-Nitrobenzyl thiocyanate
p-Nitrobenzyl thiocyanate
NSC 56364
1-Nitro-4-(thiocyanatomethyl)benzene
Identifiers:
SMILES:
N#CSCc1ccc([N+](=O)[O-])cc1
InChI:
InChI=1S/C8H6N2O2S/c9-6-13-5-7-1-3-8(4-2-7)10(11)12/h1-4H,5H2
Key Properties
Melting Point
85-86 °C @ Solvent: Ethanol
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
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 |
|---|
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 | 194.22 g/mol | CAS Common Chemistry |
| 194.21499999999997 g/mol | RDKit | |
| 194.014998432 g/mol | RDKit | |
| Canonical SMILES | N#CSCC1=CC=C(C=C1)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C8H6N2O2S/c9-6-13-5-7-1-3-8(4-2-7)10(11)12/h1-4H,5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=NUMYTLIHYKESKM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 85-86 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | (4-Nitrophenyl)methyl thiocyanate | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 66.92999999999999 Ų | RDKit |
| LogP | 2.30908 | RDKit |
| Molar Refractivity | 50.00440000000002 | RDKit |
