Name: 2-bromo-3-octylthiophene
SKU: 145543-83-5

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Basic Information

Molecular Structure:
CAS No.:	145543-83-5
Name:	2-bromo-3-octylthiophene
Article Data:	31

Formula:	C₁₂H₁₉BrS
Molecular Weight:	275.253
Synonyms:	2-Bromo-3-n-octylthiophene;
Density:	1.213 g/cm³
Boiling Point:	307.088 °C at 760 mmHg
Flash Point:	139.522 °C
Safety:	24/25
PSA:	28.24000
LogP:	5.41360

Synthetic route

: 65016-62-8
3-octylthiophene

: 145543-83-5
2-bromo-3-octylthiophene

Conditions

Conditions	Yield
With N-Bromosuccinimide In N,N-dimethyl-formamide at 0 - 20℃; Darkness;	99%
With N-Bromosuccinimide; acetic acid at 15℃; for 2h;	98%
With N-Bromosuccinimide; acetic acid In chloroform at 0℃; for 0.5h; Inert atmosphere;	97.9%

: 872-31-1
3-Bromothiophene

: 17049-49-9
octylmagnesium bromide

: 145543-83-5
2-bromo-3-octylthiophene

Conditions

Conditions	Yield
With N-Bromosuccinimide Multistep reaction;

: 17049-49-9
octylmagnesium bromide

oxalic acid ester: oxalic acid ester

: 145543-83-5
2-bromo-3-octylthiophene

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1.1: 78 percent / Ni(dppp)Cl2 / tetrahydrofuran / 12 h / 20 °C 2.1: N-bromosuccinimide / CHCl3 / 4 h / 20 °C 2.2: 90 percent / N-bromosuccinimide / CHCl3 / 4 h / Heating View Scheme

: 111-83-1
1-bromo-octane

m-ClC6H4CH2Hal: m-ClC6H4CH2Hal

: 145543-83-5
2-bromo-3-octylthiophene

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1.1: Mg / diethyl ether 1.2: 73 percent / Ni(dppp)Cl2 / diethyl ether / 24 h / Heating 2.1: 82 percent / NBS / acetic acid; CHCl3 View Scheme

: 17049-49-9
octylmagnesium bromide

: 145543-83-5
2-bromo-3-octylthiophene

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: 61 percent / Ni(dppp)Cl2 / diethyl ether / 35 °C 2: 40 percent / Br2 / acetic acid / 0.5 h / 0 °C View Scheme
Multi-step reaction with 2 steps 1: 1,3-bis[(diphenylphosphino)propane]dichloronickel(II) / tetrahydrofuran / 15 h / Reflux 2: N-Bromosuccinimide / tetrahydrofuran / 15 h / 25 °C View Scheme
Multi-step reaction with 2 steps 1: 1,3-bis[(diphenylphosphino)propane]dichloronickel(II) / diethyl ether / 0.25 h / 0 - 5 °C / Inert atmosphere 2: N-Bromosuccinimide; acetic acid / chloroform / 0.5 h / 0 °C / Inert atmosphere View Scheme
Multi-step reaction with 2 steps 1: 1,3-bis[(diphenylphosphino)propane]dichloronickel(II) / tetrahydrofuran / 15 h / Reflux 2: N-Bromosuccinimide / tetrahydrofuran / 15 h / 0 - 5 °C View Scheme

: 111-83-1
1-bromo-octane

: 145543-83-5
2-bromo-3-octylthiophene

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: magnesium; 1,3-bis[(diphenylphosphino)propane]dichloronickel(II) / diethyl ether 2: N-Bromosuccinimide / N,N-dimethyl-formamide View Scheme

: 145543-83-5
2-bromo-3-octylthiophene

: 68-12-2, 33513-42-7
N,N-dimethyl-formamide

: 924728-11-0
3-octyl-2-thiophenecarboxaldehyde

Conditions

Conditions	Yield
With n-butyllithium In diethyl ether; hexane at -60 - 20℃;	96%
Stage #1: 2-bromo-3-octylthiophene With magnesium In tetrahydrofuran Reflux; Stage #2: N,N-dimethyl-formamide In tetrahydrofuran Reflux;	48%
With n-butyllithium

: 145543-83-5
2-bromo-3-octylthiophene

: 845785-76-4
5,5'-dibromo-4,4'-bis(oktyl)-2,2'-bithiophene

Conditions

Conditions	Yield
With silver fluoride; bis(benzonitrile)palladium(II) dichloride In dimethyl sulfoxide at 30℃; for 16h;	96%
With potassium fluoride; cis-dichlorobis(benzonitrile)palladium(II); silver nitrate In dimethyl sulfoxide at 60℃; for 6h;
With bis(benzonitrile)palladium(II) dichloride; silver fluoride In dimethyl sulfoxide

: 1304514-33-7
C48H68B2N2O6

: 145543-83-5
2-bromo-3-octylthiophene

: 1304514-34-8
C60H82N2O2S2

Conditions

Conditions	Yield
With tetrakis(triphenylphosphine) palladium(0); sodium carbonate In tetrahydrofuran; water Suzuki cross-coupling;	92%

: 1461-22-9
tri-n-butylstannyl chloride

: 145543-83-5
2-bromo-3-octylthiophene

: 2-(tri-n-butylstannyl)-3-n-octylthiophene

Conditions

Conditions	Yield
Stage #1: 2-bromo-3-octylthiophene With magnesium In tetrahydrofuran for 2h; Reflux; Stage #2: tri-n-butylstannyl chloride In tetrahydrofuran at 0 - 20℃;	92%

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Specification

The CAS register number of 2-Bromo-3-octylthiophene is 145543-83-5. It also can be called as Thiophene,2-bromo-3-octyl- and the systematic name about this chemical is 2-bromo-3-octylthiophene. The molecular formula about this chemical is C₁₂H₁₉BrS and the molecular weight is 275.25. It belongs to the Thiophenes.

Physical properties about 2-Bromo-3-octylthiophene are: (1)ACD/LogP: 6.87; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 7; (4)ACD/LogD (pH 7.4): 7; (5)ACD/BCF (pH 5.5): 108376; (6)ACD/BCF (pH 7.4): 108376; (7)ACD/KOC (pH 5.5): 139824; (8)ACD/KOC (pH 7.4): 139824; (9)#Freely Rotating Bonds: 7; (10)Polar Surface Area: 28.24Å²; (11)Index of Refraction: 1.526; (12)Molar Refractivity: 69.674 cm³; (13)Molar Volume: 226.955 cm³; (14)Polarizability: 27.621x10^-24cm³; (15)Surface Tension: 36.08 dyne/cm; (16)Enthalpy of Vaporization: 52.579 kJ/mol; (17)Boiling Point: 307.088 °C at 760 mmHg; (18)Vapour Pressure: 0.001 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: Brc1sccc1CCCCCCCC
(2)InChI: InChI=1/C12H19BrS/c1-2-3-4-5-6-7-8-11-9-10-14-12(11)13/h9-10H,2-8H2,1H3
(3)InChIKey: ISONQKSIWXLJOQ-UHFFFAOYAZ
(4)Std. InChI: InChI=1S/C12H19BrS/c1-2-3-4-5-6-7-8-11-9-10-14-12(11)13/h9-10H,2-8H2,1H3
(5)Std. InChIKey: ISONQKSIWXLJOQ-UHFFFAOYSA-N