Product Name

  • Name

    2,5-Diethoxy-4-((4-methylphenyl)thio)aniline

  • EINECS 270-037-7
  • CAS No. 68400-48-6
  • Density 1.16 g/cm3
  • Solubility
  • Melting Point
  • Formula C17H21NO2S
  • Boiling Point 464.9 °C at 760 mmHg
  • Molecular Weight 303.42
  • Flash Point 235 °C
  • Transport Information
  • Appearance
  • Safety
  • Risk Codes
  • Molecular Structure Molecular Structure of 68400-48-6 (2,5-Diethoxy-4-((4-methylphenyl)thio)aniline)
  • Hazard Symbols
  • Synonyms 2,5-Diethoxy-4-((4-methylphenyl)thio)aniline;4-p-Tolylmercapto-2,5-diethoxyaniline;2,5-Diethoxy-4-((p-tolyl)thio)aniline;
  • PSA 69.78000
  • LogP 5.10700

2,5-Diethoxy-4-((4-methylphenyl)thio)aniline Specification

The IUPAC name of 2,5-Diethoxy-4-((4-methylphenyl)thio)aniline is 2,5-diethoxy-4-(4-methylphenyl)sulfanylaniline. With the CAS registry number 68400-48-6, it is also named as Benzenamine, 2,5-diethoxy-4-((4-methylphenyl)thio)-. In addition, its molecular formula is C17H21NO2S and its molecular weight is 303.42.

The other characteristics of 2,5-Diethoxy-4-((4-methylphenyl)thio)aniline can be summarized as: (1)EINECS: 270-037-7; (2)ACD/LogP: 4.84; (3)# of Rule of 5 Violations: 0; (4)ACD/LogD (pH 5.5): 4.83; (5)ACD/LogD (pH 7.4): 4.84; (6)ACD/BCF (pH 5.5): 2764.52; (7)ACD/BCF (pH 7.4): 2788.9; (8)ACD/KOC (pH 5.5): 10092.73; (9)ACD/KOC (pH 7.4): 10181.76; (10)#H bond acceptors: 3; (11)#H bond donors: 2; (12)#Freely Rotating Bonds: 7; (13)Polar Surface Area: 47 Å2; (14)Index of Refraction: 1.605; (15)Molar Refractivity: 89.7 cm3; (16)Molar Volume: 260.4 cm3; (17)Polarizability: 35.56×10-24cm3; (18)Surface Tension: 50.2 dyne/cm; (19)Density: 1.16 g/cm3; (20)Flash Point: 235 °C; (21)Enthalpy of Vaporization: 72.64 kJ/mol; (22)Boiling Point: 464.9 °C at 760 mmHg; (23)Vapour Pressure: 8.04E-09 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES: S(c1ccc(cc1)C)c2cc(OCC)c(cc2OCC)N
(2)InChI: InChI=1/C17H21NO2S/c1-4-19-15-11-17(16(20-5-2)10-14(15)18)21-13-8-6-12(3)7-9-13/h6-11H,4-5,18H2,1-3H3
(3)InChIKey: ONYJVUIBPVYRDL-UHFFFAOYAO
(4)Std. InChI: InChI=1S/C17H21NO2S/c1-4-19-15-11-17(16(20-5-2)10-14(15)18)21-13-8-6-12(3)7-9-13/h6-11H,4-5,18H2,1-3H3
(5)Std. InChIKey: ONYJVUIBPVYRDL-UHFFFAOYSA-N 

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