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Basic Information
CAS No.: 68400-47-5
Name: 2,5-Diethoxy-4-((4-methylphenyl)thio)nitrobenzene
Molecular Structure:
Molecular Structure of 68400-47-5 (2,5-Diethoxy-4-((4-methylphenyl)thio)nitrobenzene)
Formula: C17H19NO4S
Molecular Weight: 333.408
Synonyms: Sulfide,2,5-diethoxy-4-nitrophenyl p-tolyl (6CI);2,5-Diethoxy-4-((4-methylphenyl)thio)nitrobenzene;
EINECS: 270-036-1
Density: 1.24 g/cm3
Boiling Point: 500 °C at 760 mmHg
Flash Point: 256.2 °C
PSA: 89.58000
LogP: 5.37500
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Specification

The IUPAC name of 2,5-Diethoxy-4-((4-methylphenyl)thio)nitrobenzene is 1,4-Diethoxy-2-(4-methylphenyl)sulfanyl-5-nitrobenzene. With the CAS registry number 68400-47-5, it is also named as Benzene,1,4-diethoxy-2-[(4-methylphenyl)thio]-5-nitro-. In addition, its molecular formula is C17H19NO4S and its molecular weight is 333.4. 

The other characteristics of 2,5-Diethoxy-4-((4-methylphenyl)thio)nitrobenzene can be summarized as: (1)EINECS: 270-036-1; (2)ACD/LogP: 5.49; (3)# of Rule of 5 Violations: 1; (4)ACD/LogD (pH 5.5): 5.49; (5)ACD/LogD (pH 7.4): 5.49; (6)ACD/BCF (pH 5.5): 8721.93; (7)ACD/BCF (pH 7.4): 8721.93; (8)ACD/KOC (pH 5.5): 23029.28; (9)ACD/KOC (pH 7.4): 23029.28; (10)H bond acceptors: 5; (11)H bond donors: 0; (12)Freely Rotating Bonds: 7; (13)Polar Surface Area: 89.58 Å2; (14)Index of Refraction: 1.601; (15)Molar Refractivity: 92.12 cm3; (16)Molar Volume: 268.5 cm3; (17)Polarizability: 36.52×10-24cm3; (18)Surface Tension: 52.3 dyne/cm; (19)Density: 1.24 g/cm3; (20)Flash Point: 256.2 °C; (21)Enthalpy of Vaporization: 73.94 kJ/mol; (22)Boiling Point: 500 °C at 760 mmHg; (23)Vapour Pressure: 1.22E-09 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES:[O-][N+](=O)c2c(OCC)cc(Sc1ccc(cc1)C)c(OCC)c2
(2)InChI:InChI=1/C17H19NO4S/c1-4-21-15-11-17(23-13-8-6-12(3)7-9-13)16(22-5-2)10-14(15)18(19)20/h6-11H,4-5H2,1-3H3
(3)InChIKey:JRKVBFFPQZNRRC-UHFFFAOYAG
(4)Std. InChI:InChI=1S/C17H19NO4S/c1-4-21-15-11-17(23-13-8-6-12(3)7-9-13)16(22-5-2)10-14(15)18(19)20/h6-11H,4-5H2,1-3H3
(5)Std. InChIKey:JRKVBFFPQZNRRC-UHFFFAOYSA-N