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Rhodan
CAS: 2987-46-4 | C7H6N2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2987-46-4
Molecular Formula:
C7H6N2S
Molecular Mass:
150.21 g/mol
Names and Synonyms:
Rhodan
p-(Thiocyano)aniline
4-Thiocyanoaniline
4-Aminophenyl thiocyanate
NSC 227955
Rodethanil
Thiocyanic acid, 4-aminophenyl ester
Thiocyanic acid, p-aminophenyl ester
Aniline, p-thiocyano-
p-Rhodananiline
p-Thiocyanatoaniline
Rodan
1-Amino-4-thiocyanatobenzene
Rhodan
4-Thiocyanatobenzenamine
4-Thiocyanatoaniline
Identifiers:
SMILES:
N#CSc1ccc(N)cc1
InChI:
InChI=1S/C7H6N2S/c8-5-10-7-3-1-6(9)2-4-7/h1-4H,9H2
Key Properties
Melting Point
57-57.5 °C
CAS Common Chemistry
Density
1.37 g/cm³
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 | 150.21 g/mol | CAS Common Chemistry |
| 150.20600000000002 g/mol | RDKit | |
| 150.025169192 g/mol | RDKit | |
| Density | 1.37 g/cm³ | CAS Common Chemistry |
| 1.37 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | N#CSC1=CC=C(N)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H6N2S/c8-5-10-7-3-1-6(9)2-4-7/h1-4H,9H2 | CAS Common Chemistry |
| InChI Key | InChIKey=NJYFRQQXXXRJHK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 57-57.5 °C | CAS Common Chemistry |
| Name | Rhodan | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 49.81 Ų | RDKit |
| LogP | 1.84198 | RDKit |
| Molar Refractivity | 42.32440000000001 | RDKit |
