4-(4-Fluorophenyl)-3-thiosemicarbazide
Basic information
- CAS
330-94-9- Standard SMILES
NNC(=S)Nc1ccc(F)cc1- InChIKey
HDQJJEUAWXLNCD-UHFFFAOYSA-N- Molecular formula
- C7H8FN3S
- Average molar mass
- 185.22 g/mol
- Monoisotopic mass
- 185.0422966
Names & identifiers
- Preferred name
- 4-(4-Fluorophenyl)-3-thiosemicarbazide
- IUPAC
- 1-amino-3-(4-fluorophenyl)thiourea
- English name
- 4-(4-Fluorophenyl)-3-thiosemicarbazide
- Molecular formula
- C7H8FN3S
- Molecular weight
- 185.22
Names & synonyms
330-94-94-(4-Fluorophenyl)-3-thiosemicarbazide3-amino-1-(4-fluorophenyl)thioureaDTXSID50353174RefChem:514225DTXCID00304237671-155-5N-(4-fluorophenyl)hydrazinecarbothioamide1-amino-3-(4-fluorophenyl)thiourea4-(4-fluorophenyl)thiosemicarbazideMFCD00041294CHEMBL3286599
Show more names
N-(4-Fluorophenyl)SPECS AN-689/417413424-FLUOROPHENYLTHIOSEMICARBAZIDE4-(4-Fluorophenyl)thiosemicarbazide97%4-(4-Fluorophenyl)thiosemicarbazide 97%4-(4-Fluorophenyl)-3-thiosemicarbazide97%4-(4-Fluorophenyl)-3-thiosemicarbazide 97%
[(4-fluorophenyl)amino]hydrazinomethane-1-thioneHydrazinecarbothioamide, N-(4-fluorophenyl)-N-(4-fluorophenyl) hydrazinecarbothioamideSCHEMBL455548HDQJJEUAWXLNCD-UHFFFAOYSA-NBDBM50019768EBC-01033SBB090281
Database identifiers
- CAS
330-94-9- PubChem CID
- 737149
- DTXSID
DTXSID50353174- ChEMBL
CHEMBL3286599- EC Number
- 671-155-5
- Nikkaji
- J364.576B
Properties
Computed structural properties
- XLogP
- 0.9
- Topological polar surface area
- 82.2 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 157
Physicochemical properties
- Melting point
- 171 °C · 171 °C
- Boiling point
- 285 · 285.0±42.0 °C(Predicted)
- Density
- 1.418 · 1.418±0.06 g/cm3(Predicted)
- pka
- 10.27 · 10.27±0.70(Predicted)
- Water Solubility
- Insoluble in water.
- BRN
- 2804705 · 2804705
- CAS DataBase Reference
- 330 · 330-94-9(CAS DataBase Reference)
- Symbol(GHS)
- 6 · GHS06
- Signal word
- Danger
- Hazard statements
- 301 · H301
- Precautionary statements
- 280 f-P309-P310 · P280f-P309-P310
- Hazard Codes
- T
- Risk Statements
- 25 · 25
- Safety Statements
- 22 · 22-36/37-45
- RIDADR
- 2811 · 2811
- Hazard Note
- Toxic
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 (85.7%): Toxic if swallowed [Danger Acute toxicity, oral]
P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 7 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 3 (85.7%)
Safety data
- ridadr
- 2811
- hs_code
- 2942000090
- risk_code
- 25
- Signal word
- Danger
- Symbol(GHS)
- GHS06
- hazard_code
- T
- hazard_note
- Toxic
- safety_code
- 22-36/37-45
- hazard_class
- 6.1
- packing_group
- II
- Hazard statements
- H301
- Precautionary statements
- P280f-P309-P310
Chemistry & industry
Applications
UsesIt is an important pharmaceutical intermediate.
Upstream & downstream products
Downstream products
Suppliers
Loading…
Open inquiries
Loading…
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…