4-(4-Chlorophenyl)-1-phenyl-3-thiosemicarbazide
Basic information
- CAS
22814-95-5- Standard SMILES
S=C(NNc1ccccc1)Nc1ccc(Cl)cc1- InChIKey
HMXMVJBDDXZYBL-UHFFFAOYSA-N- Molecular formula
- C13H12ClN3S
- Average molar mass
- 277.77 g/mol
- Monoisotopic mass
- 277.0440463
Names & identifiers
- Preferred name
- 4-(4-Chlorophenyl)-1-phenyl-3-thiosemicarbazide
- IUPAC
- 1-anilino-3-(4-chlorophenyl)thiourea
- English name
- 1-Phenyl-4-(4-chlorophenyl)thiosemicarbazide
- Molecular formula
- C13H12ClN3S
- Molecular weight
- 277.77
Names & synonyms
22814-95-54-(4-CHLOROPHENYL)-1-PHENYL-3-THIOSEMICARBAZIDERefChem:514076652-109-31-anilino-3-(4-chlorophenyl)thiourea1-Phenyl-4-(4-chlorophenyl)thiosemicarbazideAKOS024333635ST50547557[(4-chlorophenyl)amino](2-phenylhydrazino)methane-1-thione4-(p-Chlorophenyl)-1-phenylthiosemicarbazideHydrazinecarbothioamide, N-(4-chlorophenyl)-2-phenyl-
Database identifiers
- CAS
22814-95-5- PubChem CID
- 4685264
- EC Number
- 652-109-3
- Nikkaji
- J307.764K
Properties
Computed structural properties
- XLogP
- 4
- Topological polar surface area
- 68.2 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 261
Physicochemical properties
- Melting point
- 202 · 202-204 °C(Solv: ethanol (64-17-5))
- Boiling point
- 392.7 · 392.7±44.0 °C(Predicted)
- Density
- 1.399 · 1.399±0.06 g/cm3(Predicted)
- pka
- 8.12 · 8.12±0.70(Predicted)
- Symbol(GHS)
- 5 · GHS05,GHS06
- Signal word
- Danger
- Hazard statements
- 315 · H315-H335-H318-H301
- Precautionary statements
- 264 · P264-P280-P302+P352-P321-P332+P313-P362-P264-P270-P301+P310-P321-P330-P405-P501-P280-P305+P351+P338-P310
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]
P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 3 (100%)
Safety data
- Signal word
- Danger
- Symbol(GHS)
- GHS05,GHS06
- Hazard statements
- H315-H335-H318-H301
- Precautionary statements
- P264-P280-P302+P352-P321-P332+P313-P362-P264-P270-P301+P310-P321-P330-P405-P501-P280-P305+P351+P338-P310
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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