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1-Bromo-4-propylbenzene

1-Bromo-4-propylbenzene structure

CAS No:
588-93-2
Formula:
C9H11Br
Chemical Name:
1-Bromo-4-propylbenzene
Synonyms:
Benzene,1-bromo-4-propyl-;1-Bromo-4-propylbenzene;4-Bromopropylbenzene;4-Propyl-1-bromobenzene;4-Propylbromobenzene;NSC 97222;1-Propyl-4-bromobenzene;4-n-Propylbromobenzene;4-Propylphenylbromide
Categories:
Organic Chemistry > Hydrocarbons and Derivatives

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Description

Clear colorless to slightly yellow liquid

1-Bromo-4-propylbenzene Basic Attributes

Molecular Weight：

199.09

Exact Mass：

199.09

EC Number：

454-790-0

NSC Number：

97222

DSSTox ID：

DTXSID80207530

HScode：

2903999090

Characteristics

PSA：

XLogP3：

4.2

Appearance：

Clear colorless to slightly yellow Liquid

Density：

1.2830 g/cm³ @ Temp: 20 °C

Melting Point：

-41.53 °C

Boiling Point：

85-86 °C

Flash Point：

203 °F

Refractive Index：

1.533

Safety Information

Transport codes：

NONH for all modes of transport

wgk germany：

hazard class code：

36/37/38

safety instructions：

26-37/39

Marks：

Hazard note：

Irritant

Precautionary statement(s)：

P261-P305 + P351 + P338

Hazard Statements：

H315-H319-H335

GHS Classification：

|Warning|H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]|P264, P273, P280, P302+P352, P321, P332+P313, P362, P391, and P501|The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.|P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501|Aggregated GHS information provided by 44 companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

1-Bromo-4-propylbenzene Use and Manufacturing

Methods of Manufacturing

General procedure: Under a nitrogen atmosphere, to a two-liter three-necked flask was added 236 g of p-dibromobenzene, 185 g of 1-bromopropane and 1 liter of anhydrous tetrahydrofuran; followed by addition of 204 g of zinc chloride, 36 g of magnesium powder and 18 Grams of acetylacetone iron. The mixture was heated to about 40 °C under stirring, the reaction was initiated after a few minutes, the reaction temperature was controlled at not more than 60 °C for 8 hours. The reaction mixture was then cooled to room temperature and quenched by stirring with 200 ml of water. The tetrahydrofuran solvent was recovered by distillation and the residue was diluted with 500 ml of toluene. The toluene layer was separated and washed twice with 200 ml of saturated brine and dried over anhydrous sodium sulfate Drying, filtration, filtrate recovery of toluene recovery, and then vacuum distillation, collecting at 94-97 °C / 10 mmHg to give 170 g of p-bromopyrophenyl. The yield was 85percent.[0010781 Prepared using General Procedure ii. To a stirring solution of 1-brorno-4- propylbenzene (0.389 ml, 2.51 mmol) in toluene (12 mL) was added piperazine (281 mg, 3.26 mrnol) and sodium tert-butoxide (965 mg, 10.05 mmol). The mixture was dc-gassed then treated with BINAP (156 mg, 0.251 rnrnol) and Pd2(dba)3 (115 mg, 0.126 mmoi) then heated to 100°C. After 16 h, the mixture was allowed to cool then poured onto 1 M HCI (5 mL) and extracted with EA (3 x 10 mL). The combined organic layers were washed with brine (10 mL), dried over MgSO4 and solvents evaporated. Columnchromatography (NH3/MeOH/DCM) gave 261 mg (51percent) of 1-(4-propylphenyl)piperazine as a dark brown gum. LCMS-ESI (m/z) calculated for C13H20N2:204.2; found 205.2 [M+H], tR = 1.26 mm (Method ii).

Uses

Intermediates of Liquid Crystals

Computed Properties

Molecular Weight:199.09
XLogP3:4.2
Rotatable Bond Count:2
Exact Mass:198.00441
Monoisotopic Mass:198.00441
Heavy Atom Count:10
Complexity:82.7
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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CAS No.: 588-93-2

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