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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
Names and Synonyms:
2-[(2-Chlorophenyl)Methylene]Hydrazinecarbothioamide
Hydrazinecarbothioamide, 2-[(2-chlorophenyl)methylene]-
Benzaldehyde, o-chloro-, thiosemicarbazone
2-[(2-Chlorophenyl)methylene]hydrazinecarbothioamide
o-Chlorobenzaldehyde thiosemicarbazone
2-Chlorobenzaldehyde thiosemicarbazone
o-Chlorobenzylidenethiosemicarbazone
2-(2-Chlorobenzylidene)hydrazine-1-carbothioamide
Identifiers:
SMILES:
N=C(S)NN=Cc1ccccc1Cl
InChI:
InChI=1S/C8H8ClN3S/c9-7-4-2-1-3-6(7)5-11-12-8(10)13/h1-5H,(H3,10,12,13)
Key Properties
Melting Point
205-208 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
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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 |
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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 | 213.69 g/mol | CAS Common Chemistry |
| 213.693 g/mol | RDKit | |
| 213.012745936 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 58.89440000000002 | RDKit |
