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4-Amino-3-Nitrophenyl Thiocyanate
CAS: 54029-45-7 | C7H5N3O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
54029-45-7
Molecular Formula:
C7H5N3O2S
Molecular Mass:
195.20 g/mol
Names and Synonyms:
4-Amino-3-Nitrophenyl Thiocyanate
Thiocyanic acid, 4-amino-3-nitrophenyl ester
Aniline, 2-nitro-4-thiocyanato-
4-Amino-3-nitrophenyl thiocyanate
1-Amino-2-nitro-4-thiocyanatobenzene
2-Nitro-4-thiocyanatoaniline
4-Thiocyano-2-nitroaniline
2-Nitro-4-thiocyanoaniline
2-Nitro-4-thiocyanatobenzenamine
4-Thiocyanato-2-nitroaniline
[(4-Amino-3-nitrophenyl)sulfanyl]formonitrile
2-Nitro-4-thiocyanato-phenylamine
Identifiers:
SMILES:
N#CSc1ccc(N)c([N+](=O)[O-])c1
InChI:
InChI=1S/C7H5N3O2S/c8-4-13-5-1-2-6(9)7(3-5)10(11)12/h1-3H,9H2
Key Properties
Melting Point
113 °C
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 |
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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 | 195.20 g/mol | CAS Common Chemistry |
| 195.203 g/mol | RDKit | |
| 195.0102474 g/mol | RDKit | |
| Canonical SMILES | N#CSC1=CC=C(N)C(=C1)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C7H5N3O2S/c8-4-13-5-1-2-6(9)7(3-5)10(11)12/h1-3H,9H2 | CAS Common Chemistry |
| InChI Key | InChIKey=QUWHIBBGKKRYFW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 113 °C | CAS Common Chemistry |
| Name | 4-Amino-3-nitrophenyl thiocyanate | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 92.95 Ų | RDKit |
| LogP | 1.7501799999999998 | RDKit |
| Molar Refractivity | 48.9788 | RDKit |
