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4-Bromo-3-chloroaniline

4-Bromo-3-chloroaniline structure

CAS No:
21402-26-6
Formula:
C6H5BrClN
Chemical Name:
4-Bromo-3-chloroaniline
Synonyms:
Benzenamine,4-bromo-3-chloro-;Aniline,4-bromo-3-chloro-;4-Bromo-3-chlorobenzenamine;3-Chloro-4-bromoaniline;4-Bromo-3-chloroaniline;(4-Bromo-3-chlorophenyl)amine
Categories:
Pharmaceutical Intermediates > Bulk Drug Intermediates

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Description

off-white powder

4-Bromo-3-chloroaniline Basic Attributes

Molecular Weight：

206.47

Exact Mass：

206.47

BRN：

1210160

EC Number：

244-370-3

UNII：

2GTM4SW4OH

DSSTox ID：

DTXSID30175674

HScode：

2921420090

Characteristics

PSA：

XLogP3：

2.8

Appearance：

Off White

Density：

1.7±0.1 g/cm3

Melting Point：

66-67 °C

Boiling Point：

276.3°C at 760 mmHg

Flash Point：

>100 °C

Refractive Index：

1.638

Storage Conditions：

Room temperature.

Vapor Pressure：

0.00484mmHg at 25°C

Safety Information

Packing level：

III

Hazard category：

6.1

Transport codes：

2811

hazard class code：

20/21/22-33-36/37/38-22

safety instructions：

28-36/37-36/37/39-26-23

Marks：

Xi,T,Xn

Hazard note：

Harmful

Precautionary statement(s)：

P260, P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P312, P314, P322, P330, P363, P501

Hazard Statements：

H302

GHS Classification：

|Warning|H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]|P260, P261, P264, P270, P271, P301+P312, P304+P312, P304+P340, P312, P314, P330, and P501|Aggregated GHS information provided by 46 companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

4-Bromo-3-chloroaniline Use and Manufacturing

General procedure: To a solution of substituted aniline 2a or 2b in DMF 100 ml was added to a solution of NBS (92 mmol, 1.0 eq) in DMF 100 ml dropwise. The reaction mixture was stirred at room temperature for 3 h, then diluted with ethyl acetate 500 ml and washed with brine 2 x 150 ml. The organic phase was dried Na2SO4, filtered and concentrated to give the title compound 3a or 3b as brownish solid, 90–92 percent yield. To a solution of 2a or 2b (0.8 mmol) in the selected solvent (1 ml), a solution of NBS (0.8 mmol) in the same solvent (1 ml) was added batch wise at room temperature, and the reaction was monitored by LC–MS/MS. Mixtures were obtained with traces of dibrominated products.A solution of 254 mg (2 mmol) of m-chloroaniline and 143 mg (1.2 mmol) of potassium bromide was added to a 50 ml three-necked flask, Into the AcOH: H2O = 9: 1 10ml solvent, transferred to the constant temperature magnetic stirring water bath, control the temperature of 30 stirring reactionOne hour, 1.8 g (1.8 mmol) of ZnAl-BrO3-LDHs was added slowly in portions 15 minutes before the reaction. After the reaction, use two The reaction mixture was extracted with methyl chloride and the organic phases were combined. Two syrups of silica gel (200-300 mesh) were added to the dichloromethane phase and Dichloromethane was distilled off under reduced pressure and separated by column chromatography (petroleum ether: ethyl acetate = 10: 1 as eluent) To pure product 300 mg. The material was a gray solid in 73percent yield.

Computed Properties

Molecular Weight:206.47
XLogP3:2.8
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:1
Exact Mass:204.92939
Monoisotopic Mass:204.92939
Topological Polar Surface Area:26
Heavy Atom Count:9
Complexity:99.1
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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