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Bitoscanate
CAS: 4044-65-9 | C8H4N2S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4044-65-9
Molecular Formula:
C8H4N2S2
Molecular Mass:
192.27 g/mol
Names and Synonyms:
Bitoscanate
Benzene, 1,4-diisothiocyanato-
Isothiocyanic acid, p-phenylene ester
1,4-Diisothiocyanatobenzene
Bitoscanate
WM 842
Jonit
Phenylene-1,4-diisothiocyanate
p-Phenylene diisothiocyanate
p-Phenylene bisisothiocyanate
Bitoscanat
PDITC
1,4-phenylenediisothiocyanate
Identifiers:
SMILES:
S=C=Nc1ccc(N=C=S)cc1
InChI:
InChI=1S/C8H4N2S2/c11-5-9-7-1-2-8(4-3-7)10-6-12/h1-4H
Key Properties
Melting Point
132 °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 | 192.27 g/mol | CAS Common Chemistry |
| 192.268 g/mol | RDKit | |
| 191.981590128 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Bitoscanate | CAS Common Chemistry |
| Canonical SMILES | S=C=NC1=CC=C(N=C=S)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H4N2S2/c11-5-9-7-1-2-8(4-3-7)10-6-12/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=OMWQUXGVXQELIX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 132 °C | CAS Common Chemistry |
| Name | p-Phenylene diisothiocyanate | CAS Common Chemistry |
| Bitoscanate | CAS Common Chemistry | |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 24.72 Ų | RDKit |
| LogP | 3.1552000000000007 | RDKit |
| Molar Refractivity | 55.814000000000014 | RDKit |
