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Molecule
4-Amino-3-Nitrophenyl Thiocyanate
CAS: 54029-45-7 · C7H5N3O2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 54029-45-7
- Molecular Formula
- C7H5N3O2S
- Molecular Mass
- 195.20 g/mol
Identifiers
CAS Registry Number
54029-45-7
SMILES
N#CSc1ccc(N)c([N+](=O)[O-])c1
InChI Key
QUWHIBBGKKRYFW-UHFFFAOYSA-N
InChI
InChI=1S/C7H5N3O2S/c8-4-13-5-1-2-6(9)7(3-5)10(11)12/h1-3H,9H2
Names and Synonyms
- 4-Amino-3-Nitrophenyl Thiocyanate Systematic Name
- Thiocyanic acid, 4-amino-3-nitrophenyl ester Synonym
- Aniline, 2-nitro-4-thiocyanato- Synonym
- 4-Amino-3-nitrophenyl thiocyanate Synonym
- 1-Amino-2-nitro-4-thiocyanatobenzene Synonym
- 2-Nitro-4-thiocyanatoaniline Synonym
- 4-Thiocyano-2-nitroaniline Synonym
- 2-Nitro-4-thiocyanoaniline Synonym
- 2-Nitro-4-thiocyanatobenzenamine Synonym
- 4-Thiocyanato-2-nitroaniline Synonym
- [(4-Amino-3-nitrophenyl)sulfanyl]formonitrile Synonym
- 2-Nitro-4-thiocyanato-phenylamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 195.20 g/mol | CAS Common Chemistry |
| 195.203 g/mol | RDKit | |
| 197.089 g/mol | chempirical lib | |
| 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 |
| 1.7502 | RDKit | |
| Molar Refractivity | 48.9788 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 195.0102474 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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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 = 195.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H5N3O2S.
