4-(3-Chloro-ortho-tolyl)-3-thiosemicarbazide
Basic information
- CAS
54418-99-4- Standard SMILES
Cc1c(Cl)cccc1NC(=S)NN- InChIKey
RJUKILVNVJJBJU-UHFFFAOYSA-N- Molecular formula
- C8H10ClN3S
- Average molar mass
- 215.7 g/mol
- Monoisotopic mass
- 215.0283962
Names & identifiers
- Preferred name
- 4-(3-Chloro-ortho-tolyl)-3-thiosemicarbazide
- IUPAC
- 1-amino-3-(3-chloro-2-methylphenyl)thiourea
- English name
- N-(3-Chloro-2-methylphenyl)hydrazinecarbothioamide
- Molecular formula
- C8H10ClN3S
- Molecular weight
- 215.7
Names & synonyms
4-(3-CHLORO-ORTHO-TOLYL)-3-THIOSEMICARBAZIDERefChem:513136653-649-2N-(3-chloro-2-methylphenyl)hydrazinecarbothioamide54418-99-43-amino-1-(3-chloro-2-methylphenyl)thiourea1-amino-3-(3-chloro-2-methylphenyl)thioureaMLS000392668CHEMBL1493447SCHEMBL27876770DTXSID701321555HMS2672M06
Show more names
Hydrazinecarbothioamide, N-(3-chloro-2-methylphenyl)-
AKOS000116694SMR000261663CS-0219362EN300-03816G35191SR-01000038198SR-01000038198-1Z56881246
Database identifiers
- CAS
54418-99-4- PubChem CID
- 855076
- DTXSID
DTXSID701321555- ChEMBL
CHEMBL1493447- EC Number
- 653-649-2
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 82.2 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 188
Experimental & physicochemical properties
Solubility23.9 [ug/mL] (The mean of the results at pH 7.4)
Physicochemical properties
- Boiling point
- 323.1 · 323.1±52.0 °C(Predicted)
- Density
- 1.395 · 1.395±0.06 g/cm3(Predicted)
- pka
- 10.18 · 10.18±0.70(Predicted)
- Symbol(GHS)
- 6 · GHS06
- Signal word
- Danger
- Hazard statements
- 301 · H301
- Precautionary statements
- 264 · P264-P270-P301+P310-P321-P330-P405-P501
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
P264, P270, P301+P316, P321, P330, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 3 (100%)
Safety data
- Signal word
- Danger
- Symbol(GHS)
- GHS06
- Hazard statements
- H301
- Precautionary statements
- P264-P270-P301+P310-P321-P330-P405-P501
Suppliers
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Related reactions
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Compound notes
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