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2-Iodobenzylbromide

2-Iodobenzylbromide structure

CAS No:
40400-13-3
Formula:
C7H6BrI
Chemical Name:
2-Iodobenzylbromide
Synonyms:
2-Iodobenzylbromid;O-IODOBENZYLBROMIDE;2-IODOBENZYLBROMIDE;a-Bromo-2-iodotoluene;à-bromo-2-iodotoluene;o-IodobenzoylBromide;2-Iodobenzylbromide,96%;ALPHA-BROMO-2-IODOTOLUENE;OrthoiodinebenzylbroMide;2-Iodo-1-bromomethylbenzene
Categories:
Organic Chemistry > Hydrocarbons and Derivatives

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Description

White solid

2-Iodobenzylbromide Basic Attributes

Molecular Weight：

296.93

Exact Mass：

295.869751

BRN：

2079736

EC Number：

1312995-182-4

DSSTox ID：

DTXSID90465568

HScode：

2903999090

Characteristics

PSA：

XLogP3：

3.4

Appearance：

White to cream Crystalline Powder

Density：

2.1±0.1 g/cm3

Melting Point：

54-60 °C(lit.)

Boiling Point：

125 °C / 4mmHg

Flash Point：

>230 °F

Refractive Index：

1.656

Storage Conditions：

Refrigerator

Safety Information

Packing level：

Ⅱ

Hazard category：

Transport codes：

UN 3261 8/PG 2

wgk germany：

hazard class code：

22-34-43-51/53-63-42/43-36/37/38

safety instructions：

26-36/37/39-61-45-23

Marks：

C,N,T

Precautionary statement(s)：

P261-P280-P305 + P351 + P338-P310

Hazard Statements：

H302-H314-H334

GHS Classification：

|Danger|H302 (88.37%): Harmful if swallowed [Warning Acute toxicity, oral]|P260, P261, P264, P270, P280, P285, P301+P312, P301+P330+P331, P303+P361+P353, P304+P340, P304+P341, P305+P351+P338, P310, P321, P330, P342+P311, P363, P405, and P501|Aggregated GHS information provided by 43 companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Drug Information

Metabolism/Metabolites：

2-iodobenzyl bromide has known human metabolites that include 2-amino-5-[[3-[2-(bromomethyl)phenyl]sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

2-Iodobenzylbromide Use and Manufacturing

To 2-iodobenzyl alcohol (0.94 g, 4.0 mmol) were added hydrobromic acid (48percent, 10 mL) and sulfuric acid (98percent, 2 mL). The resulted suspension was heated and stirred on an oil bath (150 °C) for 2 h. The reaction mixture was then cooled down to room temperature and extracted with CHStep A: Step A A mixture of l-iodo-2-methylbenzene (0.5 g, 2.3 mmol), N-bromosuccinimide (0.7 g, 3.7 mmol) and 2, 2'-azobisisobutyronitrile (0.02 g, 0.1 mmol) in tetrachloromethane (10 mL) was heated at reflux until the reaction was completed (tic control). After cooled down to the ambient temperature the reaction mixture was quenched with water and water layer was extracted with dichloromethane. Combined organic phases were washed with sodium hydrocarbonate, dried over anhydrous sodium sulfate, filtered and concentrated under reduced pressure. The crude product was purified by column chromatography (silica gel; hexane/ethyl acetate 9: 1) to give l-(bromomethyl)-2-iodobenzene (0.5 g) as yellowish oil; yield 69percent.

Computed Properties

Molecular Weight:296.93
XLogP3:3.4
Rotatable Bond Count:1
Exact Mass:295.86976
Monoisotopic Mass:295.86976
Heavy Atom Count:9
Complexity:85
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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