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477335-02-7

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Basic Information
CAS No.: 477335-02-7
Name: 5-BROMO-3'-DECYL-2,2':5',2''-TERTHIOPHENE
Molecular Structure:
Molecular Structure of 477335-02-7 (5-BROMO-3'-DECYL-2,2':5',2''-TERTHIOPHENE)
Formula: C22H27BrS3
Molecular Weight: 467.558
Synonyms: 5-BROMO-3-DECYL-2,2,5,2-TERTHIOPHENE;5-BROMO-3-DECYL-2,2:5,2-TERTHIOPHENE
Density: 1.265 g/cm3
Boiling Point: 508 °C at 760 mmHg
Flash Point: 261 °C
Hazard Symbols: IrritantXi
PSA: 84.72000
LogP: 9.65080
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Specification

The CAS registry number of 2,2':5',2''-Terthiophene,5-bromo-3'-decyl- is 477335-02-7. This chemical's molecular formula is C22H27BrS3 and molecular weight is 467.55. Its systematic name is called 5-bromo-3'-decyl-2,2':5',2''-terthiophene. This chemical that may cause inflammation to the skin or other mucous membranes.

Physical properties of this chemical are: (1)ACD/LogP: 11.56; (2)# of Rule of 5 Violations: 1; (3)#H bond acceptors: 0; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 11; (6)Index of Refraction: 1.591; (7)Molar Refractivity: 124.89 cm3; (8)Molar Volume: 369.4 cm3; (9)Surface Tension: 43.4 dyne/cm; (10)Density: 1.265 g/cm3; (11)Flash Point: 261 °C; (12)Enthalpy of Vaporization: 74.88 kJ/mol; (13)Boiling Point: 508 °C at 760 mmHg.

Preparation: 2,2':5',2''-Terthiophene,5-bromo-3'-decyl- can be prepared by 1-(5-bromo-thiophen-2-yl)-2-decyl-4-thiophen-2-yl-butane-1,4-dione. This reaction will need reagents hexamethyldisilathiane, BCl3 and solvents toluene, hexane. The reaction time is 1 hour with reaction temperature of 20 °C. The yield is about 51 %.

2,2'5',2''-Terthiophene,5-bromo-3'-decyl- can be prepared by 1-(5-bromo-thiophen-2-yl)-2-decyl-4-thiophen-2-yl-butane-1,4-dione

You can still convert the following datas into molecular structure:
(1)SMILES: Brc3sc(c2sc(c1sccc1)cc2CCCCCCCCCC)cc3
(2)InChI: InChI=1/C22H27BrS3/c1-2-3-4-5-6-7-8-9-11-17-16-20(18-12-10-15-24-18)26-22(17)19-13-14-21(23)25-19/h10,12-16H,2-9,11H2,1H3
(3)InChIKey: LHZNRGNRMWICSY-UHFFFAOYAE