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Basic Information
CAS No.: 103146-26-5
Name: 4-[4-(Dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile hydrobromide
Article Data: 4
Molecular Structure:
Molecular Structure of 103146-26-5 (4-[4-(Dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile hydrobromide)
Formula: C20H23FN2O2.HBr
Molecular Weight: 423.325
Synonyms: Benzonitrile,4-[4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)-,monohydrobromide (9CI);
EINECS: 600-398-1
Melting Point: 201-205 °C(lit.)
Boiling Point: 561.6 °C at 760 mmHg
Flash Point: 293.5 °C
Appearance: White solid
Hazard Symbols: HarmfulXn
Risk Codes: 20/21/22
Safety: 36/37
PSA: 67.49000
LogP: 3.72548
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Specification

The Benzonitrile,4-[4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)-,hydrobromide (1:1), with the CAS number 103146-26-5, is also called 4-[4-(Dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile hydrobromide (1:1). Its molecular formula is C20H23FN2O2.HBr. The product category is API intermediates.

The properties of the Benzonitrile,4-[4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)-,hydrobromide (1:1) are: (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: 45.49Å2; (7)Flash Point: 293.5 °C; (8)Enthalpy of Vaporization: 88.85 kJ/mol; (9)Boiling Point: 561.6 °C at 760 mmHg; (10)Vapour Pressure: 1.89×10-13 mmHg at 25°C.

While using this chemical, you should be very cautious. This chemical is harmful by inhalation, in contact with skin and if swallowed. Therefore, you should take the following instructions. Firstly, you should wear suitable protective clothing and gloves.

You can still convert the following datas into molecular structure:
(1)SMILES: Fc1ccc(cc1)C(O)(c2ccc(C#N)cc2CO)CCCN(C)C.Br
(2)InChI: InChI=1/C20H23FN2O2.BrH/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;1H
(3)InChIKey: RVGFHORHCHHPCZ-UHFFFAOYAP