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113411-59-9

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Basic Information
CAS No.: 113411-59-9
Name: 1-Benzyl-4-(2-methoxyphenyl)tetrahydropyridine
Article Data: 7
Molecular Structure:
Molecular Structure of 113411-59-9 (1-Benzyl-4-(2-methoxyphenyl)tetrahydropyridine)
Formula: C19H21NO
Molecular Weight: 279.382
Synonyms: 1-Benzyl-4-(2-methoxyphenyl)-1,2,3,6-tetrahydropyridine;
Density: 1.094 g/cm3
Boiling Point: 416.697 °C at 760 mmHg
Flash Point: 122.284 °C
PSA: 12.47000
LogP: 3.92240
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Specification

The 1-Benzyl-4-(2-methoxyphenyl)tetrahydropyridine with cas registry number of 113411-59-9, whose systematic name is 1-benzyl-4-(2-methoxyphenyl)-1,2,3,6-tetrahydropyridine.

Physical properties about this chemical are: (1)ACD/LogP: 4.81; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2; (4)ACD/LogD (pH 7.4): 3; (5)ACD/BCF (pH 5.5): 3; (6)ACD/BCF (pH 7.4): 129; (7)ACD/KOC (pH 5.5): 17; (8)ACD/KOC (pH 7.4): 809; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 12.47 Å2; (13)Index of Refraction: 1.593; (14)Molar Refractivity: 86.514 cm3; (15)Molar Volume: 255.291 cm3; (16)Polarizability: 34.297×10-24cm3; (17)Surface Tension: 43.919 dyne/cm; (18)Enthalpy of Vaporization: 66.997 kJ/mol; (19)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure: 
(1)SMILES:COc3ccccc3C\2=C\CN(Cc1ccccc1)CC/2;
(2)InChI:InChI=1/C19H21NO/c1-21-19-10-6-5-9-18(19)17-11-13-20(14-12-17)15-16-7-3-2-4-8-16/h2-11H,12-15H2,1H3;
(3)InChIKey:XELFGRDOLBWGTB-UHFFFAOYAM;
(4)Std. InChI:InChI=1S/C19H21NO/c1-21-19-10-6-5-9-18(19)17-11-13-20(14-12-17)15-16-7-3-2-4-8-16/h2-11H,12-15H2,1H3; (5)Std. InChIKey:XELFGRDOLBWGTB-UHFFFAOYSA-N