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CAS No.: | 27976-27-8 |
---|---|
Name: | 1-Bromo-6-phenylhexane |
Article Data: | 37 |
Molecular Structure: | |
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 |
6-phenyl-1-hexanol
(6-bromohexyl)benzene
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 |
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; |
A
1,6-diphenylhexane
B
(6-bromohexyl)benzene
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% |
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% |
1 ,6-dibromohexane
benzene
A
(5-bromo-1-methylpentyl)benzene
B
1,2,3,4-tetrahydro-1,4-dimethylnaphthalene
C
(6-bromohexyl)benzene
D
1-ethyltetralin
Conditions | Yield |
---|---|
With silver trifluoromethanesulfonate for 20h; Heating; Further byproducts given; | A 21% B 24% C 6% D 25% |
5-hexen-2-ylbenzene
(6-bromohexyl)benzene
Conditions | Yield |
---|---|
With hydrogen bromide; dihydrogen peroxide |
6-phenylhexyl acetate
(6-bromohexyl)benzene
Conditions | Yield |
---|---|
With hydrogen bromide Heating; Yield given; | |
With hydrogen bromide Reflux; |
(E/Z)-6-Phenylhex-5-enoic acid
(6-bromohexyl)benzene
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 |
(4-carboxybutyl)triphenylphosphonium bromide
(6-bromohexyl)benzene
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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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