4-[(phenylsulfanyl)methyl]aniline

• ChemBase ID: 40450
• Molecular Formular: C13H13NS
• Molecular Mass: 215.31402
• Monoisotopic Mass: 215.07687042
• SMILES: S(Cc1ccc(N)cc1)c1ccccc1
• Canonical SMILES: Nc1ccc(cc1)CSc1ccccc1
• InChI: InChI=1S/C13H13NS/c14-12-8-6-11(7-9-12)10-15-13-4-2-1-3-5-13/h1-9H,10,14H2
• InChIKey: BETHGEVRYKIURN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(phenylsulfanyl)methyl]aniline
• IUPAC Traditional name: 4-[(phenylsulfanyl)methyl]aniline
• Synonyms: 4-[(Phenylsulfanyl)methyl]aniline

Database IDs

• CAS Number: 13738-70-0
• MDL Number: MFCD00739202
• PubChem SID: 162045213
• PubChem CID: 96784

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.365865
• LogD (pH = 7.4): 3.3928766
• Log P: 3.393232
• Molar Refractivity: 68.1791 cm^3
• Polarizability: 26.00465 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 73 - 75 °C; 73-75°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%