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3-bromo-5-methoxyaniline

3-bromo-5-methoxyaniline structure

CAS No:
16618-68-1
Formula:
C7H8BrNO
Chemical Name:
3-bromo-5-methoxyaniline
Synonyms:
3-bromo-5-methoxyaniline;3-Bromo-5-methoxyaniline 98%;3-Amino-5-bromoanisole, 5-Bromo-m-anisidine;BenzenaMine, 3-broMo-5-Methoxy-;3-broMo-5-MethoxyaMinobenzene;3-BroMo-5-Methoxy-phenylaMine;3-bromo-5-methoxybenzenamine;3-Bromo-5-methyloxybenzenamine
Categories:
Organic Chemistry > Coordination Complexes

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3-bromo-5-methoxyaniline Basic Attributes

Molecular Weight：

202

Exact Mass：

200.978912

DSSTox ID：

DTXSID40566731

HScode：

2922299090

Characteristics

PSA：

35.2

XLogP3：

1.9

Density：

1.531±0.06 g/cm3 (20 ºC 760 Torr)

Boiling Point：

285.8±20.0℃ (760 Torr)

Flash Point：

126.7±21.8℃

Refractive Index：

1.596

Safety Information

Precautionary statement(s)：

P261, P264, P270, P271, P280, P301+P310, P302+P352, P304+P340, P311, P312, P321, P322, P330, P361, P363, P403+P233, P405, P501

Hazard Statements：

H301

GHS Classification：

|Danger|H301 (50%): Toxic if swallowed [Danger Acute toxicity, oral]|P261, P264, P270, P271, P273, P280, P301+P310, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P311, P312, P321, P322, P330, P332+P313, P337+P313, P361, P362, P363, P403+P233, P405, and P501|Aggregated GHS information provided by 2 companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

3-bromo-5-methoxyaniline Use and Manufacturing

The 30.0g dinitrobenzene (0.18mmol) dissolved in 180 ml of concentrated sulfuric acid, heating to 80 °C, can keep the temperature in 80-90 °C between, the 44.5gNBS (0.25mol) is divided into nine batches to add to the above-mentioned solution, the reaction continued for 30 min, cooling the caster enters 600 ml ice water, separating white precipitation, filtration, washing, drying to obtain the white solid 3, 5-dinitro-bromophenylacetic 41.3g, yield 93.7percent ; measure 1g sodium (43.4mmol) dissolved in methanol to prepare a solution of sodium methylate, will 8.7g3, 5-dinitro-bromobenzene (35.2mmol) by adding the above methanol solution of sodium, 45 °C reflux reaction 2h, after cooling to room temperature, using 50mL1N after treatment of the hydrochloric acid solution, dichloromethane is used for extraction, the combined organic was saturated salt water washing 3 times, water-free magnesium sulfate drying, filtering drying solvent, crude column separation (petroleum ether: dichloromethane = 5:1) to obtain white powdery solid 3-methoxy-5-nitro-bromophenylacetic 4.6g, yield: 56.3percent ; the 400mgPd/C adding 2.32g3-methoxy-5-nitro-bromobenzene (10mmol) dissolved in 25 ml methanol with 10 ml acetone in the solution, the hydrogen reaction at room temperature under the conditions of 3h, is filtered to remove Pd/C, to evaporate the solvent, column separation (petroleum ether: ethyl acetate = 4:1) to obtain light yellow solid 1.95g, yield: 96.5percent.Example 25 b) In a 100 mL round bottom flask, 1-bromo-3-methoxynitrobenzene (4.64 g, 20 mmol) and iron powder (5.6 g) were added.100 mmol) of acetic acid/methanol/water mixed solvent (20 mL) was added to the reaction mixture, and a drop of concentrated hydrochloric acid was added to the reaction mixture. The reaction was carried out at 109° C. for 1 h and then at room temperature for 4 h.20 mL of water was added to the reaction solution, extracted with ethyl acetate (20 mL×2), and the solvent was removed under reduced pressure to give a crude product, which was purified by silica gel chromatography (petroleum ether/ethyl acetate gradient elution) to give yellow The solid was 3-bromo-5-methoxyaniline 2.15g, yield 54percent.

Computed Properties

Molecular Weight:202.05
XLogP3:1.9
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:1
Exact Mass:200.97893
Monoisotopic Mass:200.97893
Topological Polar Surface Area:35.2
Heavy Atom Count:10
Complexity:110
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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