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Molecule
2-[(2-Chlorophenyl)Methylene]Hydrazinecarbothioamide
CAS: 5706-78-5 · C8H8ClN3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 5706-78-5
- Molecular Formula
- C8H8ClN3S
- Molecular Mass
- 213.69 g/mol
Identifiers
CAS Registry Number
5706-78-5
SMILES
N=C(S)NN=Cc1ccccc1Cl
InChI Key
ZGPJVXICCFYSRT-UHFFFAOYSA-N
InChI
InChI=1S/C8H8ClN3S/c9-7-4-2-1-3-6(7)5-11-12-8(10)13/h1-5H,(H3,10,12,13)
Names and Synonyms
- 2-[(2-Chlorophenyl)Methylene]Hydrazinecarbothioamide Synonym
- Hydrazinecarbothioamide, 2-[(2-chlorophenyl)methylene]- Synonym
- Benzaldehyde, o-chloro-, thiosemicarbazone Synonym
- 2-[(2-Chlorophenyl)methylene]hydrazinecarbothioamide Synonym
- o-Chlorobenzaldehyde thiosemicarbazone Synonym
- 2-Chlorobenzaldehyde thiosemicarbazone Synonym
- o-Chlorobenzylidenethiosemicarbazone Synonym
- 2-(2-Chlorobenzylidene)hydrazine-1-carbothioamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 213.69 g/mol | CAS Common Chemistry |
| 213.693 g/mol | RDKit | |
| 213.683 g/mol | chempirical lib | |
| Canonical SMILES | S=C(N)NN=CC=1C=CC=CC1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C8H8ClN3S/c9-7-4-2-1-3-6(7)5-11-12-8(10)13/h1-5H,(H3,10,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=ZGPJVXICCFYSRT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 205-208 °C | CAS Common Chemistry |
| Name | 2-[(2-Chlorophenyl)methylene]hydrazinecarbothioamide | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 48.24 Ų | RDKit |
| LogP | 2.12807 | RDKit |
| 2.1281 | RDKit | |
| Molar Refractivity | 58.89440000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 213.012745936 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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 = 213.69 g/mol. Edit any field — others recompute live.
