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Cyclohexylmethylbromide

Cyclohexylmethylbromide structure

CAS No:
2550-36-9
Formula:
C7H13Br
Chemical Name:
Cyclohexylmethylbromide
Synonyms:
CyclohexylMethyl;CYCLOHEXYLMETHYBROMIDE;BROMOMETHYLCYCLOHEXANE;Bromocyclohexylmethane;HEXAHYDROBENZYLBROMIDE;CYCLOHEXYLMETHYLBROMIDE;CyclohexaneMethylbroMide;1-(Bromomethyl)cyclohexane;Cyclohexane,(bromomethyl)-;1-CYCLOHEXYL-1-BROMOMETHANE
Categories:
Organic Chemistry > Hydrocarbons and Derivatives

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Description

Light yellow liquid

Cyclohexylmethylbromide Basic Attributes

Molecular Weight：

177.08

Exact Mass：

176.020050

BRN：

635738

DSSTox ID：

DTXSID60180190

HScode：

29035990

Characteristics

PSA：

XLogP3：

3.4

Appearance：

Clear light yellow Liquid

Density：

1.3±0.1 g/cm3

Boiling Point：

76-77 °C26 mm Hg(lit.)

Flash Point：

135 °F

Refractive Index：

1.482

Water Solubility：

Insoluble in water.

Vapor Pressure：

1.53mmHg at 25°C

Safety Information

Packing level：

Ⅲ

Hazard category：

Transport codes：

UN 1993 3/PG 3

wgk germany：

hazard class code：

36/37/38-10

safety instructions：

23-24/25-37/39-26-16

Marks：

Precautionary statement(s)：

P210, P233, P240, P241, P242, P243, P261, P264, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P370+P378, P403+P233, P403+P235, P405, P501

Hazard Statements：

H226

GHS Classification：

|Warning|H226 (88.89%): Flammable liquid and vapor [Warning Flammable liquids]|P210, P233, P240, P241, P242, P243, P261, P264, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P370+P378, P403+P233, P403+P235, P405, and P501|Aggregated GHS information provided by 45 companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Cyclohexylmethylbromide Use and Manufacturing

1.4 kg of the colorless liquid, 8.4 L of toluene and 969.8 g of pyridine were added to a 20 L four-neck flask, the system was cooled to 0 to 10° C., then a mixture of 1.66 kg of phosphorus tribromide and 7 L of toluene was dropwise added, the temperature was controlled below 5° C. The dropwise addition was finished in about 1 h, the temperature was increased to room temperature and reacted for 10 h. Then the temperature was cooled to below 20° C., about 2.5 L of a sodium hydroxide solution having a concentration of 5percent was dropwise added, then 1.85 kg of solid sodium hydroxide was added to form a mixture. Liquid separation was performed for the mixture, an obtained water phase was extracted twice with 4 L of toluene, organic phases obtained after the extraction were combined and washed with saturated salt water, the washed organic phases was dried with anhydrous sodium sulfate and then concentrated to obtain 1.73 kg of a crude product, reduced pressure distillation was performed to obtain 722.8 g of a product having a purity of 97.5percent and a yield of 33.3percent. 1H MR(400 MHz, CDCl200 g of cyclohexylmethanol and 222.6 g of sodium carbonate were added to 1 L of toluene, stirred and cooled to 10-20 C.At this temperature, 515 g of p-toluenesulfonyl chloride (dissolved in 2L of toluene) was added dropwise over 2.5 hours. After the dropwise addition, the amount was increased to 30.Esterification at ~35°C until the cyclohexane methanol GC content is 3percent and filtration to obtain the organic phase intermediate filtrate, intermediate the organic phaseThe body filtrate was transferred to a 5L four-necked flask equipped with a magnetic stirrer, and 344 g of sodium bromide was added thereto while stirring at 20-35°C.15-crown-5catalyst 10g, after the completion of the addition, the temperature was raised to 70-80°C, and the reaction was incubated until the organic phase intermediate GC content was 3.6percent.At 40°C, the organic phase filtrate is filtered and recovered. Distillation of toluene is performed and distillation is performed to obtain a pale yellow transparent product. The pale yellow transparent product is dried.After the product (bromomethyl)cyclohexane140.2 g, GC content 98percent, yield 90.3percent.

Computed Properties

Molecular Weight:177.08
XLogP3:3.4
Rotatable Bond Count:1
Exact Mass:176.02006
Monoisotopic Mass:176.02006
Heavy Atom Count:8
Complexity:55.4
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

Material

Phosphorus tribromide

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