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463-33-2

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Basic Information
CAS No.: 463-33-2
Name: 1-bromo-11-fluoroundecane
Article Data: 1
Molecular Structure:
Molecular Structure of 463-33-2 (1-bromo-11-fluoroundecane)
Formula: C11H22BrF
Molecular Weight: 253.198
Synonyms: 4-01-00-00490 (Beilstein Handbook Reference);1-Bromo-11-fluoroundecane;1-bromo-11-fluoro-undecane;Undecane, 1-bromo-11-fluoro-;11-Fluoroundecyl bromide;
Density: 1.106 g/cm3
Boiling Point: 284 °C at 760 mmHg
Flash Point: 129.2 °C
PSA: 0.00000
LogP: 4.86170
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Specification

This chemical is called 11-Fluoro-1-bromoundecane, and its systematic name is 1-Bromo-11-fluoroundecane. With the molecular formula of C11H22BrF, its molecular weight is 253.19. The CAS registry number of the chemical is 463-33-2. 

Other characteristics of 11-Fluoro-1-bromoundecane can be summarised as followings: (1)ACD/LogP: 5.69; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.68; (4)ACD/LogD (pH 7.4): 5.68; (5)ACD/BCF (pH 5.5): 12314.18; (6)ACD/BCF (pH 7.4): 12314.18; (7)ACD/KOC (pH 5.5): 29478.17; (8)ACD/KOC (pH 7.4): 29478.17; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 10; (12)Index of Refraction: 1.445; (13)Molar Refractivity: 60.9 cm3; (14)Molar Volume: 228.7 cm3; (15)Polarizability: 24.14×10-24cm3; (16)Surface Tension: 29.1 dyne/cm; (17)Density: 1.106 g/cm3; (18)Flash Point: 129.2 °C; (19)Enthalpy of Vaporization: 50.19 kJ/mol; (20)Boiling Point: 284 °C at 760 mmHg; (21)Vapour Pressure: 0.00524 mmHg at 25°C.

Production method of this chemical: The 11-Fluoro-1-bromoundecane could be obtained by the reactant of 11-Bromo-undecan-1-ol. This reaction needs the reagent of 1,1,2,3,3,3 Hexafluoropropyl diethylamine, and the solvent of Diethyl ether. The yield is 50 %. In addition, this reaction should be taken for 6 hours at the ambient temperature.

The 11-Fluoro-1-bromoundecane could be obtained by the reactant of 11-Bromo-undecan-1-ol

You can still convert the following datas into molecular structure:
1.SMILES: BrCCCCCCCCCCCF
2.InChI: InChI=1/C11H22BrF/c12-10-8-6-4-2-1-3-5-7-9-11-13/h1-11H2
3.InChIKey: XHFLARUCPXGAEM-UHFFFAOYAQ
4.Std. InChI: InChI=1S/C11H22BrF/c12-10-8-6-4-2-1-3-5-7-9-11-13/h1-11H2
5.Std. InChIKey: XHFLARUCPXGAEM-UHFFFAOYSA-N 

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal > 100mg/kg (100mg/kg)   Nature. Vol. 174, Pg. 737, 1954.
Link to PubMed
mouse LD50 subcutaneous > 100mg/kg (100mg/kg)   Compilation of LD50 Values of New Drugs.