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5-Bromo-2,2'-bithiophene-5'-carboxaldehyde

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Name

5-Bromo-2,2'-bithiophene-5'-carboxaldehyde

EINECS 200-258-5
CAS No. 110046-60-1 Density 1.691 g/cm3
PSA 73.55000 LogP 4.05160
Solubility N/A Melting Point 145.0 to 149.0 °C
Formula C9H5BrOS2 Boiling Point 368.739 °C at 760 mmHg
Molecular Weight 273.174 Flash Point 176.808 °C
Transport Information N/A Appearance N/A
Safety 26-36/37-45-24/25 Risk Codes 25-36/37/38
Molecular Structure Molecular Structure of 110046-60-1 (5-Bromo-2,2'-bithiophene-5'-carboxaldehyde) Hazard Symbols T
Synonyms

5'-Bromo-[2,2']bithiophene-5-carboxaldehyde;

 

5-Bromo-2,2'-bithiophene-5'-carboxaldehyde Specification

This chemical is called [2,2'-Bithiophene]-5-carboxaldehyde,5'-bromo-, and it can also be named as 5'-Bromo-[2,2']bithiophene-5-carboxaldehyde. With the molecular formula of C9H5BrOS2, its molecular weight is 273.17. The CAS registry number of this chemical is 110046-60-1, and its product categories are Functional Materials; Reagents for Conducting Polymer Research; Thiophene Derivatives (for Conduting Polymer Research). Additionally, its systematic name is 5'-Bromo-2,2'-bithiophene-5-carbaldehyde. 

Other characteristics of the [2,2'-Bithiophene]-5-carboxaldehyde,5'-bromo- can be summarised as followings: (1)ACD/LogP: 3.47; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4; (4)ACD/LogD (pH 7.4): 4; (5)ACD/BCF (pH 5.5): 415; (6)ACD/BCF (pH 7.4): 415; (7)ACD/KOC (pH 5.5): 2602; (8)ACD/KOC (pH 7.4): 2602; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 73.55 Å2; (13)Index of Refraction: 1.695; (14)Molar Refractivity: 62.056 cm3; (15)Molar Volume: 161.528 cm3; (16)Polarizability: 24.601×10-24 cm3; (17)Surface Tension: 56.322 dyne/cm; (18)Density: 1.691 g/cm3; (19)Flash Point: 176.808 °C; (20)Enthalpy of Vaporization: 61.543 kJ/mol; (21)Boiling Point: 368.739 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

Production method of this chemical: The [2,2'-Bithiophene]-5-carboxaldehyde,5'-bromo- could be obtained by the reactant of [2,2']Bithiophenyl-5-carbaldehyde. This reaction needs the reagents of Br2 and NaHCO3, and the solvent of CHCl3. The yield is 95 %. In addition, this reaction should be taken for 4 hours. The other condition is heating.

The [2,2'-Bithiophene]-5-carboxaldehyde,5'-bromo- could be obtained by the reactant of [2,2']Bithiophenyl-5-carbaldehyde.

Uses of this chemical: The (5'-Bromo-[2,2']bithiophenyl-5-yl)-methanol could be obtained by the reactant of [2,2'-Bithiophene]-5-carboxaldehyde,5'-bromo-. This reaction needs the reagent of NaBH4, and the solvents of methanol and dioxane. The yield is 91 %. This reaction should be taken for 1 hour at the temperature of 0 °C.

The (5'-Bromo-[2,2']bithiophenyl-5-yl)-methanol could be obtained by the reactant of [2,2'-Bithiophene]-5-carboxaldehyde,5'-bromo-.

You can still convert the following datas into molecular structure:
1.SMILES: Brc1ccc(s1)c2sc(C=O)cc2
2.InChI: InChI=1/C9H5BrOS2/c10-9-4-3-8(13-9)7-2-1-6(5-11)12-7/h1-5H
3.InChIKey: NTHMTYNJFSUBMF-UHFFFAOYAW

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