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488787-59-3

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Basic Information
CAS No.: 488787-59-3
Name: (-)-4-[4-(Dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile
Article Data: 19
Molecular Structure:
Molecular Structure of 488787-59-3 ((-)-4-[4-(Dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile)
Formula: C20H23FN2O2
Molecular Weight: 342.413
Synonyms: (-)-4-[4-(Dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile;(S)-4-[4-(Dimethylamino)-1-(4-fluorophenyl)-1-hydroxy-1-butyl]-3-(hydroxymethyl)benzonitrile;(S)-Citadiol;
EINECS: 430-770-7
Density: 1.22 g/cm3
Boiling Point: 537.2 °C at 760 mmHg
Flash Point: 278.7 °C
PSA: 67.49000
LogP: 2.76738
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Specification

This chemical is called Benzonitrile, 4-[(1S)-4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)-, and its systematic name is 4-[(1S)-4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile. With the molecular formula of C20H23FN2O2, its molecular weight is 342.41. The CAS registry number of this chemical is 488787-59-3.

Other characteristics of the Benzonitrile, 4-[(1S)-4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)- can be summarised as followings: (1)ACD/LogP: 2.22; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 4; (4)#H bond donors: 2; (5)#Freely Rotating Bonds: 9; (6)Polar Surface Area: 45.49 Å2; (7)Index of Refraction: 1.597; (8)Molar Refractivity: 95.5 cm3; (9)Molar Volume: 280 cm3; (10)Polarizability: 37.86×10-24cm3; (11)Surface Tension: 56.4 dyne/cm; (12)Density: 1.22 g/cm3; (13)Flash Point: 278.7 °C; (14)Enthalpy of Vaporization: 85.69 kJ/mol; (15)Boiling Point: 537.2 °C at 760 mmHg; (16)Vapour Pressure: 2.26E-12 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/t20-/m0/s1
3.InChIKey: GNULRNVWXYXBQY-FQEVSTJZBV