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103146-25-4

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Basic Information
CAS No.: 103146-25-4
Name: 4-[4-(Dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile
Article Data: 13
Molecular Structure:
Molecular Structure of 103146-25-4 (4-[4-(Dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile)
Formula: C20H23FN2O2
Molecular Weight: 342.413
Synonyms: Citadiol;
EINECS: 430-780-1
Density: 1.223 g/cm3
Boiling Point: 537.231 °C at 760 mmHg
Flash Point: 278.708 °C
Appearance: White solid
PSA: 67.49000
LogP: 2.76738
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Specification

The 4-[4-(Dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile with the CAS number 103146-25-4 is also called Benzonitrile,4-[4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)-. Its molecular formula is C20H23FN2O2. This chemical belongs to the following product categories: (1)API intermediates; (2)Citalopram, Escitalopram.

The properties of the 4-[4-(Dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile are: (1)ACD/LogP: 1.80; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1; (4)ACD/LogD (pH 7.4): 0; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 4; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 9; (12)Polar Surface Area: 67.49 Å2; (13)Index of Refraction: 1.598; (14)Molar Refractivity: 95.508 cm3; (15)Molar Volume: 280.045 cm3; (16)Polarizability: 37.862×10-24cm3; (17)Surface Tension: 56.497 dyne/cm; (18)Enthalpy of Vaporization: 85.686 kJ/mol; (19)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: Fc1ccc(cc1)C(O)(c2ccc(C#N)cc2CO)CCCN(C)C
(2)InChI: InChI=1/C20H23FN2O2/c1-23(2)11-3-10-20(25,17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24/h4-9,12,24-25H,3,10-11,14H2,1-2H3
(3)InChIKey: GNULRNVWXYXBQY-UHFFFAOYAX