2,6-Dichlorobenzaldehyde N-(4-fluorophenyl)thiosemicarbazone
Basic information
- CAS
478849-73-9- Standard SMILES
Fc1ccc(NC(=S)N/N=C/c2c(Cl)cccc2Cl)cc1- InChIKey
WBDOUSKIVQKCMP-QGMBQPNBSA-N- Molecular formula
- C14H10Cl2FN3S
- Average molar mass
- 342.2 g/mol
- Monoisotopic mass
- 340.9956521
Names & identifiers
- Preferred name
- 2,6-Dichlorobenzaldehyde N-(4-fluorophenyl)thiosemicarbazone
- IUPAC
- 1-[(E)-(2,6-dichlorophenyl)methylideneamino]-3-(4-fluorophenyl)thiourea
- English name
- 2,6-Dichlorobenzaldehyde N-(4-fluorophenyl)thiosemicarbazone
- Molecular formula
- C14H10Cl2FN3S
- Molecular weight
- 342.22
Names & synonyms
2,6-Dichlorobenzaldehyde N-(4-fluorophenyl)thiosemicarbazoneNSC77194AKOS0244042451-[(E)-(2,6-dichlorophenyl)methyleneamino]-3-(4-fluorophenyl)thioureaHydrazinecarbothioamide, 2-[(2,6-dichlorophenyl)methylene]-N-(4-fluorophenyl)-
Database identifiers
- CAS
478849-73-9- PubChem CID
- 9554707
- EC Number
- 120-026-7
Properties
Computed structural properties
- XLogP
- 4.5
- Topological polar surface area
- 68.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 365
Physicochemical properties
- Boiling point
- 446.172 · 446.172±55.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.395 · 1.395±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 9.978 · 9.978±0.70(predicted)
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Compound notes
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