Name: 2,5-Dibromo-3-hexylthiophene
SKU: 116971-11-0

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Basic Information

Molecular Structure:
CAS No.:	116971-11-0
Name:	2,5-Dibromo-3-hexylthiophene
Article Data:	31

Formula:	C₁₀H₁₄Br₂S
Molecular Weight:	326.095
Synonyms:	2,4-DICHLORO-D-BETA-HOMOPHENYLALANINE HYDROCHLORIDE;2,5-Dibromo-3-hex-1-ylthiophene;2,5-dibromo-3-n-hexylthiophene;2,5-dibromo-3-hexyl-thiophene;2,5-Dibromo-3-hexylt;2,5-Dibromo-3-Hexylthiophene;3-BroMo-N-phenylcarbazole/3-BroMo-9-phenylcarbazole;
EINECS:	639-833-5
Density:	1.551 g/cm³
Boiling Point:	317.2 °C at 760 mmHg
Flash Point:	145.6 °C
Appearance:	Light yellow liquid
Safety:	24/25
PSA:	28.24000
LogP:	5.39590

Synthetic route

: 1693-86-3
3-hexylthiophene

: 116971-11-0
2,5-dibromo-3-hexylthiophene

Conditions

Conditions	Yield
With N-Bromosuccinimide In chloroform at 0℃;	99%
With N-Bromosuccinimide In chloroform; N,N-dimethyl-formamide at 60℃;	98%
With hydrogen bromide; dihydrogen peroxide In water at -5 - 20℃; for 23h; Product distribution / selectivity;	97%

: 1693-86-3
3-hexylthiophene

A: 69249-61-2
3-hexyl-2-bromothiophene

B: 116971-11-0
2,5-dibromo-3-hexylthiophene

Conditions

Conditions	Yield
With N-Bromosuccinimide In acetic acid for 0.833333h; Yields of byproduct given;	A 91.7% B n/a

: 69249-61-2
3-hexyl-2-bromothiophene

: 116971-11-0
2,5-dibromo-3-hexylthiophene

Conditions

Conditions	Yield
With N-Bromosuccinimide; acetic acid In chloroform Heating;	87%
Multi-step reaction with 2 steps 1: 225 mg / 1.) butyllithium, 2.) Fe(acac)3 / 1.) THF, hexane, 20 min, 2.) THF, hexane, -70 deg C, 2 h 2: 95 percent / NBS / CHCl3; acetic acid / 0.5 h / Heating View Scheme

: 3761-92-0
n-hexylmagnesium bromide

: 116971-11-0
2,5-dibromo-3-hexylthiophene

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: diethyl ether 2: 95 percent / tetrabutylammonium bromide; methanol; Br2 / CH2Cl2 / 20 °C View Scheme
Multi-step reaction with 2 steps 1: 1,3-bis[(diphenylphosphino)propane]dichloronickel(II) / tetrahydrofuran 2: N-Bromosuccinimide View Scheme
Multi-step reaction with 2 steps 1: tetrahydrofuran / 15 h / Reflux 2: N-Bromosuccinimide / tetrahydrofuran / 1 h / 0 - 5 °C View Scheme
Multi-step reaction with 2 steps 1: 1,3-bis[(diphenylphosphino)propane]dichloronickel(II) / diethyl ether 2: N-Bromosuccinimide / 20 °C / Cooling with ice View Scheme
Multi-step reaction with 2 steps 1: 1,3-bis[(diphenylphosphino)propane]dichloronickel(II) / tetrahydrofuran / 14 h / 55 °C 2: N-Bromosuccinimide / tetrahydrofuran / 12 h / 28 °C View Scheme

: 111-25-1
1-bromo-hexane

(+-)-2-<2-methyl-octyl>-pyridine: (+-)-2-<2-methyl-octyl>-pyridine

: 116971-11-0
2,5-dibromo-3-hexylthiophene

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1.1: magnesium / diethyl ether / 2 h / 0 - 20 °C 1.2: 70 percent / [NiCl2(dppp)] / diethyl ether / 3 h 2.1: 70 percent / N-bromosuccinimide / dimethylformamide / 5 h / -20 - 20 °C View Scheme

: 111-25-1
1-bromo-hexane

: 116971-11-0
2,5-dibromo-3-hexylthiophene

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1.1: magnesium / diethyl ether / 2 h / 20 °C / Inert atmosphere 1.2: 20 °C / Inert atmosphere; Cooling with acetone-dry ice 2.1: N-Bromosuccinimide / tetrahydrofuran / 4 h / 20 °C / Inert atmosphere View Scheme
Multi-step reaction with 2 steps 1.1: magnesium / diethyl ether / 2.5 h / 20 °C / Inert atmosphere 1.2: 20 °C / Inert atmosphere; Cooling with acetone-dry ice 2.1: N-Bromosuccinimide / tetrahydrofuran / 4.17 h / 20 °C / Inert atmosphere View Scheme
Multi-step reaction with 3 steps 1: zinc / tetrahydrofuran / 3 h / 20 °C / Inert atmosphere 2: lithium bromide; 1,2-bis(diphenylphosphino)ethane nickel(II) chloride / tetrahydrofuran / 20 °C / Inert atmosphere; Schlenk technique 3: N-Bromosuccinimide / N,N-dimethyl-formamide / Inert atmosphere View Scheme

: 124397-96-2
1-hexylzinc bromide

: 116971-11-0
2,5-dibromo-3-hexylthiophene

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: lithium bromide; 1,2-bis(diphenylphosphino)ethane nickel(II) chloride / tetrahydrofuran / 20 °C / Inert atmosphere; Schlenk technique 2: N-Bromosuccinimide / N,N-dimethyl-formamide / Inert atmosphere View Scheme

: 950511-16-7
1-(2,3-dihydro-1H-naphtho[1,8-de]-1,3,2-diazaborinyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene

: 116971-11-0
2,5-dibromo-3-hexylthiophene

: 950511-34-9
4-hexyl-1,5-bis(2,3-dihydro-1H-naphtho[1,8-de]-1,3,2-diazaborinyl)thiophene

Conditions

Conditions	Yield
With sodium hydroxide; bis(tri-tert-butylphosphine)palladium In 1,4-dioxane; water at 60℃; for 4h; Suzuki-Miyaura coupling;	99%

: 54663-78-4
tributyl(thien-2-yl)stannane

: 116971-11-0
2,5-dibromo-3-hexylthiophene

: 173448-32-3
3'-hexyl-2,2':5',2"-terthiophene

Conditions

Conditions	Yield
With tetrakis(triphenylphosphine) palladium(0) In N,N-dimethyl-formamide at 80℃;	95%

: 116971-11-0
2,5-dibromo-3-hexylthiophene

: 511295-00-4
2,3,4,6-tetrafluorophenyl(dihydroxy)borane

: C22H16F8S

Conditions

Conditions	Yield
With C36H49BrFPPd; sodium sulfate; triethylamine In water; toluene at 20℃; for 5h; Suzuki-Miyaura Coupling;	95%

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Specification

The 2,5-Dibromo-3-hexylthiophene with cas registry number of 116971-11-0 is a kind of light yellow to white crystal powder. It belongs to the following categories: Thiophenes; pharmacetical; API intermediates; Carbozale derivatives; Organic Electronics and Photonics; Synthetic Tools and Reagents; Thiophene Monomers and Building Blocks. Both its systematic name and IUPAC name are the same which is called 2,5-dibromo-3-hexylthiophene.

The physical properties about this chemical are: (1)ACD/LogP: 6.67; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 6.67; (4)ACD/LogD (pH 7.4): 6.67; (5)ACD/BCF (pH 5.5): 69046; (6)ACD/BCF (pH 7.4): 69046; (7)ACD/KOC (pH 5.5): 101259.54; (8)ACD/KOC (pH 7.4): 101259.54; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Index of Refraction: 1.561; (13)Molar Refractivity: 68.09 cm³; (14)Molar Volume: 210.1 cm³; (15)Surface Tension: 39.6 dyne/cm; (16)Density: 1.551 g/cm³; (17)Flash Point: 145.6 °C; (18)Enthalpy of Vaporization: 53.64 kJ/mol; (19)Boiling Point: 317.2 °C at 760 mmHg; (20)Vapour Pressure: 0.000726 mmHg at 25°C ; (21)Refractive index: 1.557.

Preparation: this chemical can be made by 3-hexyl-thiophene with reagents Br₂ and solvent
CHCl₃ at ambient temperature.

Uses of 2,5-Dibromo-3-hexylthiophene: it can react with ethynyl-trimethyl-silane to produce (5-bromo-4-hexyl-thiophen-2-ylethynyl)-trimethyl-silane by using reagents [PdCl₂(PPh₃)₂], CuI and various solvents at temperature of 20 ℃.

You can still convert the following datas into molecular structure:
(1)SMILES: Brc1sc(Br)cc1CCCCCC;
(2)InChI: InChI=1/C10H14Br2S/c1-2-3-4-5-6-8-7-9(11)13-10(8)12/h7H,2-6H2,1H3;
(3)InChIKey: NSYFIAVPXHGRSH-UHFFFAOYAL