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4-Bromobenzyl chloride

4-Bromobenzyl chloride structure

CAS No:
589-17-3
Formula:
C7H6BrCl
Chemical Name:
4-Bromobenzyl chloride
Synonyms:
Benzene,1-bromo-4-(chloromethyl)-;Toluene,p-bromo-α-chloro-;1-Bromo-4-(chloromethyl)benzene;p-Bromobenzyl chloride;p-Bromo-α-chlorotoluene;α-Chloro-4-bromotoluene;4-Bromobenzyl chloride
Categories:
Chemical Reagents > Organic Reagents

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Description

light yellow crystal powder to light yellow liqui

4-Bromobenzyl chloride Basic Attributes

Molecular Weight：

205.48

Exact Mass：

205.48

BRN：

6123220

EC Number：

209-638-6

UNII：

6WI1338739

DSSTox ID：

DTXSID20207630

HScode：

2903999090

Characteristics

PSA：

XLogP3：

3.2

Appearance：

White Powder and Granules

Density：

1.5±0.1 g/cm3

Melting Point：

50 °C

Boiling Point：

236 °C

Flash Point：

106-107°C/10mm

Refractive Index：

1.570

Water Solubility：

Insoluble in water.

Safety Information

Packing level：

Ⅱ

Hazard category：

Transport codes：

3261

wgk germany：

hazard class code：

36/37-34

safety instructions：

45-36/37/39-25-26

Marks：

Hazard note：

Corrosive/Lachrymator

Precautionary statement(s)：

P280-P305 + P351 + P338-P310

Hazard Statements：

H314

GHS Classification：

|Danger|H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]|P260, P261, P264, P271, P280, P301+P330+P331, P303+P361+P353, P304+P340, P305+P351+P338, P310, P312, P321, P363, P403+P233, 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.

4-Bromobenzyl chloride Use and Manufacturing

General procedure: To 16 (0.6 g, 0.6 mmol) was added dichloromethane (5 mL) in a round-bottom flask. After 10 min, oxalyl chlorideor oxalyl bromide was added (0.6 mmol). The reaction mixture was magnetically stirred at room temperature. Uponcessation of gas evolution, 4 was added (0.5 mmol), and the reaction mixture was heated to reflux. After thereaction was complete according to TLC analysis, the mixture was cooled to room temperature and filtered. Thesolid on the funnel was washed with dichloromethane (3 × 10 mL), and the filtrate was concentrated under reducedpressure to afford the desired product 5 in an essentially pure state based on 1H and 13C NMR spectroscopicanalyses.[0193] To a solution of (4-bromo-phenyl)-methanol (19.0 g, 0.1015 mol) in dichloromethane (190 mL) was added thionyl chloride (18.89 mL 0.2539 mol) slowly at ice temperature and catalytic DMAP. Resulting reaction mass was stirred at room temperature for 10 minutes. Reaction mass was concentrated, diluted with ethyl acetate (500 mL) and washed with sodium bicarbonate solution (200 mL) , Organic layer was washed with water (2 x 200 mL) , dried over anhydrous sodium sulphate and filtered . Volatiles were concentrated under reduced pressure to obtain the product as pale yellow liquid (17.0 g, 81.6 percent).Thionyl chloride (121 J..LL, 1.67 mmol) was added to benzotriazole (239 mg, 2.0 mmol).The resulting solution was dissolved in CHzClz (5 mL). After 5 min, this solution wasadded slowly to the solution of the alcohol 9a in CHzClz (10 mL). The benzotriazole saltstarted to precipitate. After 1h of reaction, the salt was filtered. The organic phase waswashed by water and NaOH solution (0.5 M). The organic phase was dried over MgS04and the solvent was removed under reduced pressure to give the desired chlorinatedcompound as a yellow oil (m = 220 mg, 80 percent). 1H NMR (300 MHz, CDCh): 8 (ppm) 4.91(dd, J = 12.0, 30.8 Hz, 2H), 7.18 (d, J = 8.0 Hz, 2H), 7.49 (d, J = 7.9 Hz, 2H).General procedure: To a mixture of NXS and substrate (1 or 6) in CH

Computed Properties

Molecular Weight:205.48
XLogP3:3.2
Rotatable Bond Count:1
Exact Mass:203.93414
Monoisotopic Mass:203.93414
Heavy Atom Count:9
Complexity:77
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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