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3,5-Dibromotoluene

3,5-Dibromotoluene structure

CAS No:
1611-92-3
Formula:
C7H6Br2
Chemical Name:
3,5-Dibromotoluene
Synonyms:
Benzene,1,3-dibromo-5-methyl-;Toluene,3,5-dibromo-;1,3-Dibromo-5-methylbenzene;3,5-Dibromotoluene;NSC 87347;5-Methyl-1,3-dibromobenzene
Categories:
Organic Chemistry > Hydrocarbons and Derivatives

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Description

slightly yellow crystalline solid

3,5-Dibromotoluene Basic Attributes

Molecular Weight：

249.93

Exact Mass：

249.93

BRN：

1928685

EC Number：

1533716-785-6

NSC Number：

87347

DSSTox ID：

DTXSID80167064

HScode：

29039990

Characteristics

PSA：

XLogP3：

3.7

Appearance：

slightly yellow crystalline solid

Density：

1.8246 (rough estimate)

Melting Point：

201-202 °C

Boiling Point：

98-100 °C @ Press: 8 Torr

Flash Point：

>230 °F

Refractive Index：

1.6075 (estimate)

Vapor Pressure：

0.0436mmHg at 25°C

Safety Information

Hazard category：

IRRITANT

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]|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.

3,5-Dibromotoluene Use and Manufacturing

The specific method is as follows: 1.5L water is sequentially added to the 5L reaction bottle.580 g of hydrochloric acid, cooled to 0-5 ° C in an ice bath, 500g of intermediate 1-1 was added in five batches under stirring, and the temperature was controlled at 0-5 ° C.It is a pale yellow suspension. Control temperature does not exceed 5 ° C, Add sodium nitrite solution (156g dissolved in 500mL water), A small amount of reddish brown gas is released and the solid dissolves slowly. After the addition is finished, Stir at 0-5 ° C for 30 minutes, showing a clear liquid with a partial foam on the surface.There is a small amount of black solid on the wall. The hypophosphorous acid solution was added dropwise at 0-5 ° C (mixed with 524 g of sodium hypophosphite monohydrate and 601 g of 30percent hydrochloric acid for 1 hour, Filtration to remove undissolved sodium chloride solids), After the completion of the dropwise addition, the mixture was stirred at 0-5 ° C for 5 h, and the ice bath was removed.Slowly rise to 15-20 ° C and stir for 16 h. Sampling HPLC was used to detect the remaining 0.87percent of the intermediate diazonium salt, filtered under reduced pressure, and washed with water to obtain 570 g of wet product.Add 800 mL of methanol to the temperature of 50 ° C, stir and melt the layer, stop heating, Stir and cool to 0-10 ° C, suction filtration, get 514g wet product, Drying under reduced pressure at 30 ° C gave 440 g of yellow solid product 1-2, HPLC purity: 94percent, yield: 93percent, Can be used directly in the next reaction.The nuclear magnetic resonance spectrum of the yellow solid 1-2 is shown in Fig. 2.

Computed Properties

Molecular Weight:249.93
XLogP3:3.7
Exact Mass:249.88158
Monoisotopic Mass:247.88363
Heavy Atom Count:9
Complexity:82.9
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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