3-Amino-4-(p-tolylthio)benzonitrile
Basic information
- CAS
337924-03-5- Standard SMILES
Cc1ccc(Sc2ccc(C#N)cc2N)cc1- InChIKey
LIHSBHCLTABYTN-UHFFFAOYSA-N- Molecular formula
- C14H12N2S
- Average molar mass
- 240.33 g/mol
Names & identifiers
- Preferred name
- 3-Amino-4-(p-tolylthio)benzonitrile
- IUPAC
- 3-amino-4-(4-methylphenyl)sulfanylbenzonitrile
- English name
- 3-Amino-4-[(4-methylphenyl)sulfanyl]benzenecarbonitrile
- Molecular formula
- C14H12N2S
- Molecular weight
- 240.32
Names & synonyms
337924-03-53-Amino-4-(p-tolylthio)benzonitrile3-amino-4-[(4-methylphenyl)sulfanyl]benzenecarbonitrileMFCD007933103-amino-4-(4-methylphenyl)sulfanylbenzonitrile3-amino-4-[(4-methylphenyl)sulfanyl]benzonitrile3-Amino-4-[(4-methylphenyl)sulfanyl]-benzenecarbonitrileOprea1_394719SBB099299AKOS0050692253-amino-4-(p-tolylsulfanyl)benzonitrile10K-614S
Show more names
Benzonitrile, 3-amino-4-[(4-methylphenyl)thio]-
CS-03658693-amino-4-(4-methylphenylthio)benzenecarbonitrile3-amino-4-[(4-methylphenyl)sulfanyl]benzene carbonitrile
Database identifiers
- CAS
337924-03-5
Properties
Computed structural properties
- XLogP
- 3.4
- Topological polar surface area
- 75.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 288
Physicochemical properties
- Melting point
- 98 · 98-101°
- Boiling point
- 437.4 · 437.4±40.0 °C(Predicted)
- Density
- 1.24 · 1.24±0.1 g/cm3(Predicted)
- pka
- 1.69 · 1.69±0.11(Predicted)
- 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
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…