ChemicalBook--->CAS DataBase List--->18880-04-1

18880-04-1

18880-04-1 Structure

18880-04-1 Structure
IdentificationMore
[Name]

3,4-Dichlorobenzyl bromide
[CAS]

18880-04-1
[Synonyms]

3,4-DICHLOROBENZYL BROMIDE
4-(BROMOMETHYL)-1,2-DICHLOROBENZENE
alpha-Bromo-3,4-dichlorotoluene
TIMTEC-BB SBB005763
à-bromo-3,4-dichlorotoluene
3,4-Dichlorobenzyl bromide 97%
3,4-Dichlorobenzylbromide97%
α-Bromo-3,4-dichlorotoluene, 1-Bromomethyl-3,4-dichlorobenzene, 4-(Bromomethyl)-1,2-dichlorobenzene
1-(Bromomethyl)-3,4-dichlorobenzene
1,2-Dichloro-4-(bromomethyl)benzene
[EINECS(EC#)]

625-144-7
[Molecular Formula]

C7H5BrCl2
[MDL Number]

MFCD00041363
[Molecular Weight]

239.92
[MOL File]

18880-04-1.mol
Chemical PropertiesBack Directory
[Appearance]

clear colorless to light yellow liquid
[Melting point ]

19 °C
[Boiling point ]

115-120 °C (1 mmHg)
[density ]

1.650
[refractive index ]

1.605-1.607
[Fp ]

110 °C
[storage temp. ]

under inert gas (nitrogen or Argon) at 2-8°C
[form ]

Liquid
[color ]

Clear colorless to brown
[Water Solubility ]

Insoluble in water.
[Sensitive ]

Lachrymatory
[BRN ]

742579
[InChI]

1S/C7H5BrCl2/c8-4-5-1-2-6(9)7(10)3-5/h1-3H,4H2
[InChIKey]

XLWSBDFQAJXCQX-UHFFFAOYSA-N
[SMILES]

Clc1ccc(CBr)cc1Cl
[CAS DataBase Reference]

18880-04-1(CAS DataBase Reference)
Safety DataBack Directory
[Hazard Codes ]

C,T,N
[Risk Statements ]

R34:Causes burns.
R22:Harmful if swallowed.
[Safety Statements ]

S45:In case of accident or if you feel unwell, seek medical advice immediately (show label where possible) .
S36/37/39:Wear suitable protective clothing, gloves and eye/face protection .
S25:Avoid contact with eyes .
S61:Avoid release to the environment. Refer to special instructions safety data sheet .
S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice .
[RIDADR ]

1760
[WGK Germany ]

3
[Hazard Note ]

Toxic/Corrosive/Lachrymatory
[HazardClass ]

8
[PackingGroup ]

II
[HS Code ]

29039990
[Storage Class]

6.1A - Combustible acute toxic Cat. 1 and 2
very toxic hazardous materials
[Hazard Classifications]

Acute Tox. 3 Oral
Aquatic Chronic 4
Eye Dam. 1
Skin Corr. 1B
Raw materials And Preparation ProductsBack Directory
[Raw materials]

3,4-Dichlorotoluene-->AIBN-->Sodium bromate-->Benzoyl peroxide-->1,2-Dichloroethane-->Sulfuric acid-->Sodium bromide
[Preparation Products]

3,4-Dichlorobenzylamine-->3-[(3,4-Dichlorobenzyl)oxy]benzaldehyde-->4-[(3,4-Dichlorobenzyl)oxy]benzenecarboxylic acid
Hazard InformationBack Directory
[Chemical Properties]

clear colorless to light yellow liquid
[Uses]

3,4-Dichlorobenzyl bromide is used as a pharmaceutical intermediate. It is also used as an important raw material and intermediate used in organic Synthesis, pharmaceuticals, agrochemicals and dyestuff.
[Synthesis]

3,4-Dichlorotoluene

95-75-0

3,4-Dichlorobenzyl bromide

18880-04-1

General procedure for the synthesis of 3,4-dichlorobenzyl bromide from 3,4-dichlorotoluene: In a reaction flask equipped with a stirrer, a reflux condenser, a thermometer, and an off-gas absorption device, 3,4-dichlorotoluene (6.4 g, 40 mmol), sodium bromate (2.5 g, 16.7 mmol), sodium bromide (3.5 g, 33.6 mmol), and 1,2-dichloroethane ( 30 mL). After heating to reflux, 1/3 of the total volume of the initiator solution (0.05 g AIBN and 0.05 g BPO dissolved in 10 mL of 1,2-dichloroethane) was added rapidly. Subsequently, sulfuric acid was added slowly and dropwise (2.5 g of concentrated sulfuric acid diluted with 2.5 mL of water, equivalent to 25.2 mmol). After the dropwise addition was completed, the remaining initiator solution was used for gas chromatographic analysis. After the reaction was completed, the reaction mixture was cooled to room temperature. Saturated sodium bisulfite solution (10 mL) was added, stirred until the red color faded, and left to stratify. The organic phase was separated and the aqueous phase was extracted twice with 1,2-dichloroethane (10 mL x 2). The organic phases were combined, washed with saturated sodium chloride solution, dried and concentrated. The crude product was purified by column chromatography (eluent was petroleum ether) to give 7.7 g of 3,4-dichlorobenzyl bromide in 81% yield. The product was a colorless liquid.

[References]

[1] Patent: CN107098791, 2017, A. Location in patent: Paragraph 0046-0048
[2] Tetrahedron, 1998, vol. 54, # 12, p. 2953 - 2966
[3] Chinese Chemical Letters, 2011, vol. 22, # 4, p. 382 - 384
[4] Il Farmaco; edizione scientifica, 1970, vol. 25, # 6, p. 409 - 421
[5] Phosphorus, Sulfur and Silicon and the Related Elements, 1990, vol. 53, # 1-4, p. 43 - 67
Spectrum DetailBack Directory
[Spectrum Detail]

3,4-Dichlorobenzyl bromide(18880-04-1)1HNMR
3,4-Dichlorobenzyl bromide(18880-04-1)FT-IR
Well-known Reagent Company Product InformationBack Directory
[Acros Organics]

3,4-Dichlorobenzyl bromide, 97%(18880-04-1)
[Alfa Aesar]

3,4-Dichlorobenzyl bromide, 98%(18880-04-1)
[Sigma Aldrich]

18880-04-1(sigmaaldrich)
[TCI AMERICA]

3,4-Dichlorobenzyl Bromide,>98.0%(GC)(18880-04-1)
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