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2-Bromo-3-octylthiophene
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Name

2-Bromo-3-octylthiophene

 EINECS N/A
CAS No. 145543-83-5 Density 1.213 g/cm3
PSA 28.24000 LogP 5.41360
Solubility N/A Melting Point N/A
Formula C12H19BrS Boiling Point 307.088 °C at 760 mmHg
Molecular Weight 275.253 Flash Point 139.522 °C
Transport Information N/A Appearance N/A
Safety 24/25 Risk Codes N/A
Molecular Structure Molecular Structure of 145543-83-5 (2-bromo-3-octylthiophene) Hazard Symbols N/A
Synonyms

2-Bromo-3-n-octylthiophene;

Article Data 31

2-Bromo-3-octylthiophene Synthetic route

65016-62-8

3-octylthiophene

145543-83-5

2-bromo-3-octylthiophene

Conditions
ConditionsYield
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
ConditionsYield
With N-Bromosuccinimide Multistep reaction;
17049-49-9

octylmagnesium bromide

oxalic acid ester

oxalic acid ester

145543-83-5

2-bromo-3-octylthiophene

Conditions
ConditionsYield
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
ConditionsYield
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
ConditionsYield
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
ConditionsYield
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
ConditionsYield
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
ConditionsYield
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
ConditionsYield
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
ConditionsYield
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%

2-Bromo-3-octylthiophene 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

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