4-{[(4-chlorophenyl)sulfanyl]methyl}aniline

• ChemBase ID: 40449
• Molecular Formular: C13H12ClNS
• Molecular Mass: 249.75908
• Monoisotopic Mass: 249.03789807
• SMILES: S(c1ccc(Cl)cc1)Cc1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)CSc1ccc(cc1)Cl
• InChI: InChI=1S/C13H12ClNS/c14-11-3-7-13(8-4-11)16-9-10-1-5-12(15)6-2-10/h1-8H,9,15H2
• InChIKey: GLWJXRWRWISHMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(4-chlorophenyl)sulfanyl]methyl}aniline
• IUPAC Traditional name: 4-{[(4-chlorophenyl)sulfanyl]methyl}aniline
• Synonyms: 4-{[(4-Chlorophenyl)sulfanyl]methyl}phenylamine

Database IDs

• CAS Number: 6969-14-8
• MDL Number: MFCD00172478
• PubChem SID: 162045212
• PubChem CID: 96308

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.973978
• LogD (pH = 7.4): 3.9969754
• Log P: 3.9972768
• Molar Refractivity: 72.9839 cm^3
• Polarizability: 27.812721 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98 - 100 °C; 98-100°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%