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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
Names and Synonyms:
2,4-Dinitrophenyl Thiocyanate
Thiocyanic acid, 2,4-dinitrophenyl ester
Benzene, 2,4-dinitro-1-thiocyanato-
2317W
2,4-Dinitrophenyl thiocyanate
2,4-Dinitro-1-thiocyanobenzene
DNRB
Nirit
Rodatox 60
Grzybol
2,4-Dinitrothiocyanatobenzene
Nirit Supra
RDNB
Rhodandinitrobenzol
NBT (pesticide)
NBT
DNTB
NSC 540
[(2,4-Dinitrophenyl)sulfanyl]formonitrile
Identifiers:
SMILES:
N#CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChI:
InChI=1S/C7H3N3O4S/c8-4-15-7-2-1-5(9(11)12)3-6(7)10(13)14/h1-3H
Key Properties
Melting Point
138-139 °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 |
|---|
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 | 225.18 g/mol | CAS Common Chemistry |
| 225.18499999999997 g/mol | RDKit | |
| 224.984426576 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 51.220800000000004 | RDKit |
