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Molecule
2,4-Dinitrophenyl Thiocyanate
CAS: 1594-56-5 · C7H3N3O4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1594-56-5
- Molecular Formula
- C7H3N3O4S
- Molecular Mass
- 225.18 g/mol
Identifiers
CAS Registry Number
1594-56-5
SMILES
N#CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChI Key
XQDQRCRASHAZBA-UHFFFAOYSA-N
InChI
InChI=1S/C7H3N3O4S/c8-4-15-7-2-1-5(9(11)12)3-6(7)10(13)14/h1-3H
Names and Synonyms
- 2,4-Dinitrophenyl Thiocyanate Synonym
- Thiocyanic acid, 2,4-dinitrophenyl ester Synonym
- Benzene, 2,4-dinitro-1-thiocyanato- Synonym
- 2317W Synonym
- 2,4-Dinitrophenyl thiocyanate Synonym
- 2,4-Dinitro-1-thiocyanobenzene Synonym
- DNRB Synonym
- Nirit Synonym
- Rodatox 60 Synonym
- Grzybol Synonym
- 2,4-Dinitrothiocyanatobenzene Synonym
- Nirit Supra Synonym
- RDNB Synonym
- Rhodandinitrobenzol Synonym
- NBT (pesticide) Synonym
- NBT Synonym
- DNTB Synonym
- NSC 540 Synonym
- [(2,4-Dinitrophenyl)sulfanyl]formonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 225.18 g/mol | CAS Common Chemistry |
| 225.18499999999997 g/mol | RDKit | |
| 225.185 g/mol | RDKit | |
| 227.071 g/mol | chempirical lib | |
| Canonical SMILES | N#CSC1=CC=C(C=C1N(=O)=O)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C7H3N3O4S/c8-4-15-7-2-1-5(9(11)12)3-6(7)10(13)14/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=XQDQRCRASHAZBA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 138-139 °C | CAS Common Chemistry |
| Name | 2,4-Dinitrophenyl thiocyanate | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 110.07 Ų | RDKit |
| LogP | 2.07618 | RDKit |
| 2.0762 | RDKit | |
| Molar Refractivity | 51.220800000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 224.984426576 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 225.18 g/mol. Edit any field — others recompute live.
