alpha-(p-Chlorophenylthio)-p-toluidine
Basic information
- CAS
6969-14-8- Standard SMILES
Nc1ccc(CSc2ccc(Cl)cc2)cc1- InChIKey
GLWJXRWRWISHMX-UHFFFAOYSA-N- Molecular formula
- C13H12ClNS
- Average molar mass
- 249.76 g/mol
- Monoisotopic mass
- 249.03789806
Names & identifiers
- Preferred name
- alpha-(p-Chlorophenylthio)-p-toluidine
- IUPAC
- 4-[(4-chlorophenyl)sulfanylmethyl]aniline
- English name
- 4-([(4-CHLOROPHENYL)SULFANYL]METHYL)PHENYLAMINE
- Molecular formula
- C13H12ClNS
- Molecular weight
- 249.76
Names & synonyms
6969-14-8p-Toluidine, alpha-(p-chlorophenylthio)-alpha-(p-Chlorophenylthio)-p-toluidineJT6548MT6KNSC-66210DTXSID602199794-13-00-01774 (Beilstein Handbook Reference).ALPHA.-(P-CHLOROPHENYLTHIO)-P-TOLUIDINEP-TOLUIDINE, .ALPHA.-(P-CHLOROPHENYLTHIO)-4-(((4-CHLOROPHENYL)THIO)METHYL)BENZENAMINERefChem:199436DTXCID60142470
Show more names
alpha-(p-chlorophenylthio)-p-toluidinBenzenamine, 4-[[(4-chlorophenyl)thio]methyl]-
4-{[(4-chlorophenyl)sulfanyl]methyl}phenylamine4-(((4-Chlorophenyl)thio)methyl)aniline4-{[(4-chlorophenyl)sulfanyl]methyl}aniline4-[(4-chlorophenyl)sulfanylmethyl]anilineC13H12ClNS4-([(4-chlorophenyl)sulfanyl]methyl)phenylamineBenzenamine, 4-(((4-chlorophenyl)thio)methyl)-MFCD00172478
Database identifiers
- CAS
6969-14-8- PubChem CID
- 96308
- DTXSID
DTXSID60219979- ChEMBL
CHEMBL1449803- UNII
- JT6548MT6K
- Nikkaji
- J85.085C
Properties
Computed structural properties
- XLogP
- 3.9
- Topological polar surface area
- 51.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 196
Physicochemical properties
- Melting point
- 98 · 98-100°C
- Boiling point
- 408 · 408.0±35.0 °C(Predicted)
- Density
- 1.27 · 1.27±0.1 g/cm3(Predicted)
- pka
- 4.39 · 4.39±0.10(Predicted)
- FDA UNII
- 6548 MT6K · JT6548MT6K
- HazardClass
- IRRITANT
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- hazard_class
- IRRITANT
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Related reactions
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Compound notes
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