CAS No.27976-27-8,1-Bromo-6-phenylhexane Suppliers

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Basic Information

Molecular Structure:
CAS No.:	27976-27-8
Name:	1-Bromo-6-phenylhexane
Article Data:	37

Formula:	C₁₂H₁₇Br
Molecular Weight:	241.171
Synonyms:	Hexane,1-bromo-6-phenyl- (6CI,8CI);(6-Bromohexyl)benzene;(6-Bromohexyl)benzol;1-Bromo-6-phenylhexane;6-Bromo-1-phenylhexane;6-Phenylhexyl bromide;
Density:	1.197 g/cm³
Boiling Point:	299 °C at 760 mmHg
Flash Point:	158.1 °C
Hazard Symbols:	Xi
Safety:	24/25
PSA:	0.00000
LogP:	4.18440

Synthetic route

: 2430-16-2
6-phenyl-1-hexanol

: 27976-27-8
(6-bromohexyl)benzene

Conditions

Conditions	Yield
With carbon tetrabromide; triphenylphosphine In dichloromethane for 1h;	77%
With phosphorus tribromide In diethyl ether at 0 - 20℃; for 15h;	34%
With phosphorus; sulfuric acid; hydrogen bromide

: 629-03-8
1 ,6-dibromohexane

: 591-51-5
phenyllithium

: 27976-27-8
(6-bromohexyl)benzene

Conditions

Conditions	Yield
In tetrahydrofuran; diethyl ether; hexane at -14 - 20℃; for 7h; Inert atmosphere;	70%
In tetrahydrofuran
In tetrahydrofuran; diethyl ether at -10℃; for 0.5h;

: phenylmagnesium bromide

: 6-bromohexyl 4-methylbenzenesulfonate

A: 1087-49-6
1,6-diphenylhexane

B: 27976-27-8
(6-bromohexyl)benzene

Conditions

Conditions	Yield
With buta-1,3-diene; palladium(II) acetylacetonate In tetrahydrofuran at 20℃; for 3h;	A 8% B 69%
With buta-1,3-diene; nickel dichloride In tetrahydrofuran at 20℃; for 3h;	A 20% B 27%

...Expand

: 629-03-8
1 ,6-dibromohexane

: phenylmagnesium bromide

: 27976-27-8
(6-bromohexyl)benzene

Conditions

Conditions	Yield
With 1,8-diazabicyclo[2.2.2.]octane; (1,2,3,4,5-pentamethyl-cyclopenta-2,4-dienylmethyl)PPh2*BH3; nickel dichloride In tetrahydrofuran; diethyl ether; toluene at 25℃; for 3h;	68%

: 629-03-8
1 ,6-dibromohexane

: 71-43-2
benzene

A: 28591-23-3
(5-bromo-1-methylpentyl)benzene

B: 4175-54-6
1,2,3,4-tetrahydro-1,4-dimethylnaphthalene

C: 27976-27-8
(6-bromohexyl)benzene

D: 13556-58-6
1-ethyltetralin

Conditions

Conditions	Yield
With silver trifluoromethanesulfonate for 20h; Heating; Further byproducts given;	A 21% B 24% C 6% D 25%

...Expand

: 30134-52-2
5-hexen-2-ylbenzene

: 27976-27-8
(6-bromohexyl)benzene

Conditions

Conditions	Yield
With hydrogen bromide; dihydrogen peroxide

: 296282-60-5
6-phenylhexyl acetate

: 27976-27-8
(6-bromohexyl)benzene

Conditions

Conditions	Yield
With hydrogen bromide Heating; Yield given;
With hydrogen bromide Reflux;

: 1588-44-9
6-phenyl-1-hexene

: 10035-10-6, 12258-64-9
hydrogen bromide

peroxide/s: peroxide/s

: 27976-27-8
(6-bromohexyl)benzene

...Expand

: 16424-56-9, 81077-22-7, 5771-67-5
(E/Z)-6-Phenylhex-5-enoic acid

: 27976-27-8
(6-bromohexyl)benzene

Conditions

Conditions	Yield
Multi-step reaction with 4 steps 1: diethyl ether; methanol 2: DIBAL-H / CH2Cl2 / 0.5 h / 0 °C 3: H2 / PtO2 / methanol / 2585.7 Torr 4: NBS, Ph3P / CH2Cl2 / 0.42 h / 0 - 20 °C View Scheme

: 17814-85-6
(4-carboxybutyl)triphenylphosphonium bromide

: 27976-27-8
(6-bromohexyl)benzene

Conditions

Conditions	Yield
Multi-step reaction with 5 steps 1: 1.) NaCH2SOCH3 / 1.) DMSO, RT, 30 min, 2.) DMSO, RT, 1 h 2: diethyl ether; methanol 3: DIBAL-H / CH2Cl2 / 0.5 h / 0 °C 4: H2 / PtO2 / methanol / 2585.7 Torr 5: NBS, Ph3P / CH2Cl2 / 0.42 h / 0 - 20 °C View Scheme

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Specification

The Benzene,(6-bromohexyl)-, with the CAS registry number 27976-27-8, is also known as 6-Phenylhexyl bromide. This chemical's molecular formula is C₁₂H₁₇Br and formula weight is 241.17. What's more, its IUPAC name is 6-bromohexylbenzene. It should be sealed and stored in a cool and dry place. What's more, it should be protected from oxides. When using it, you should avoid contacting with skin and eyes.

Physical properties of Benzene,(6-bromohexyl)- are: (1)ACD/LogP: 0.83; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.83; (4)ACD/BCF (pH 5.5): 2.53; (5)ACD/KOC (pH 5.5): 67.67; (6)#Freely Rotating Bonds: 0; (7)Index of Refraction: 1.238; (8)Molar Refractivity: 11.77 cm³; (9)Molar Volume: 77.9 cm³; (10)Surface Tension: 9 dyne/cm; (11)Density: 1.078 g/cm³; (12)Enthalpy of Vaporization: 20.05 kJ/mol; (13)Vapour Pressure: 8450 mmHg at 25°C.

Preparation: this chemical can be prepared by 6-oxy-1-phenyl-hexane. This reaction will need reagent Ph₃P, CBr₄ and solvent CH₂Cl₂ with the reaction time of 1 hour. The yield is about 77%.

Uses of Benzene,(6-bromohexyl)-: it can be used to produce 6-(p-bromophenoxy)-1-phenylhexane at the temperature of 100°C. It will need reagent NaOH and solvent dimethylsulfoxide with the reaction time of 5 hours. It's a reaction of etherification. The yield is about 72%.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=CC=C(C=C1)CCCCCCBr
(2)InChI: InChI=1S/C12H17Br/c13-11-7-2-1-4-8-12-9-5-3-6-10-12/h3,5-6,9-10H,1-2,4,7-8,11H2
(3)InChIKey: RAOLIGFNQJMMKW-UHFFFAOYSA-N