4-[(4-methylphenyl)sulfanyl]aniline

• ChemBase ID: 42330
• Molecular Formular: C13H13NS
• Molecular Mass: 215.31402
• Monoisotopic Mass: 215.07687042
• SMILES: S(c1ccc(cc1)C)c1ccc(N)cc1
• Canonical SMILES: Cc1ccc(cc1)Sc1ccc(cc1)N
• InChI: InChI=1S/C13H13NS/c1-10-2-6-12(7-3-10)15-13-8-4-11(14)5-9-13/h2-9H,14H2,1H3
• InChIKey: AJSXOVAGVRPACZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-methylphenyl)sulfanyl]aniline
• IUPAC Traditional name: 4-[(4-methylphenyl)sulfanyl]aniline
• Synonyms: 4-[(4-Methylphenyl)sulfanyl]aniline

Database IDs

• CAS Number: 22865-52-7
• MDL Number: MFCD00172082
• PubChem SID: 162047093
• PubChem CID: 459376

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.835383
• LogD (pH = 7.4): 3.846349
• Log P: 3.8464906
• Molar Refractivity: 68.4837 cm^3
• Polarizability: 25.911118 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 73 - 75 °C; 73-75.5°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%