-
Name
4-[4-(Dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile hydrobromide
- EINECS 600-398-1
- CAS No. 103146-26-5
- Article Data4
- CAS DataBase
- Density
- Solubility
- Melting Point 201-205 °C(lit.)
- Formula C20H23FN2O2.HBr
- Boiling Point 561.6 °C at 760 mmHg
- Molecular Weight 423.325
- Flash Point 293.5 °C
- Transport Information
- Appearance White solid
- Safety 36/37
- Risk Codes 20/21/22
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Molecular Structure
-
Hazard Symbols
Xn
- Synonyms Benzonitrile,4-[4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)-,monohydrobromide (9CI);
- PSA 67.49000
- LogP 3.72548
4-[4-(Dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile hydrobromide 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
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