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Molecule
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
Identifiers
CAS Registry Number
4044-65-9
SMILES
S=C=Nc1ccc(N=C=S)cc1
InChI Key
OMWQUXGVXQELIX-UHFFFAOYSA-N
InChI
InChI=1S/C8H4N2S2/c11-5-9-7-1-2-8(4-3-7)10-6-12/h1-4H
Names and Synonyms
- Bitoscanate Common Name
- Benzene, 1,4-diisothiocyanato- Synonym
- Isothiocyanic acid, p-phenylene ester Synonym
- 1,4-Diisothiocyanatobenzene Synonym
- Bitoscanate Synonym
- WM 842 Synonym
- Jonit Synonym
- Phenylene-1,4-diisothiocyanate Synonym
- p-Phenylene diisothiocyanate Synonym
- p-Phenylene bisisothiocyanate Synonym
- Bitoscanat Synonym
- PDITC Synonym
- 1,4-phenylenediisothiocyanate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 192.27 g/mol | CAS Common Chemistry |
| 192.268 g/mol | RDKit | |
| 192.254 g/mol | chempirical lib | |
| 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 |
| 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 |
| 3.1552 | RDKit | |
| Molar Refractivity | 55.814000000000014 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 191.981590128 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
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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 = 192.27 g/mol. Edit any field — others recompute live.
