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4-Bromo-3-nitroanisole

4-Bromo-3-nitroanisole structure

CAS No:
5344-78-5
Formula:
C7H6BrNO3
Chemical Name:
4-Bromo-3-nitroanisole
Synonyms:
4-Bromo-3-nitroanisol;Benzene, 1-bromo-4-methoxy-2-nitro-;4-BROMO-3-NITROTHIOANISOLE;4-BROMO-3-NITROANISOLE;TIMTEC-BB SBB009974;4-bromo-3-nitrobenzyl ether;4-Methoxy-2-nitrobromobenzene;1-Bromo-2-nitro-4-methoxybenzene
Categories:
Chemical Reagents > Organic Reagents

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Description

Yellow to dark brown solid

FT-IR and FT-Raman spectra of 4-bromo-3-nitroanisole have been studied.

4-Bromo-3-nitroanisole Basic Attributes

Molecular Weight：

232.03

Exact Mass：

232.03

BRN：

2446617

EC Number：

226-290-0

NSC Number：

1161

DSSTox ID：

DTXSID90201605

Color/Form：

White or Colorles to Yellow to Orange

HScode：

29093090

Characteristics

PSA：

XLogP3：

2.5

Appearance：

Light Yellow Powder

Density：

1.8134 (rough estimate)

Melting Point：

32-34 °C (lit.)

Boiling Point：

153-154 °C/13 mmHg (lit.)

Flash Point：

123.0±21.8 °C

Refractive Index：

1.6090 (estimate)

Critical Temperature & Pressure：

Keep in dark place,Inert atmosphere,Room temperature

Safety Information

Transport codes：

NONH for all modes of transport

wgk germany：

hazard class code：

safety instructions：

26-36-24/25

Marks：

Xi: Irritant;

Precautionary statement(s)：

P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, P501

Hazard Statements：

36/37/38

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 7 companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

4-Bromo-3-nitroanisole Use and Manufacturing

Methods of Manufacturing

A solution of sodium nitrite (11.8 g) in water (28 mL) was added dropwise over 0.5 h to a solution of the nitroaniline (125 mmol) in 40percent. hydrobromic acid (110 g) at 10° C. General procedure: Catalytic amounts of copper bromide (1 mol percent) were added to a solution of aniline (2.5 mmol) in acetonitrile (30 ml), camphorsulfonic acid (3.0 mmol), sodium nitrite or tert-butyl nitrite (3.0 mmol), and tetrabutylammonium bromide (5.0 mmol). The reaction mixture was stirred at 60 °C for 24 h (Tables 1 and 2). The evolution of NSilak reaction tube equipped with a magnetic stirrer was charged with 6.2 mg of silver sulfate, 36.3 mg of copper acetate, 12.5 mg of 2, 9-dimethyl-1, 10-o-phenanthroline, 39.4 mg of 2-nitro-4-methoxybenzoic acid and 30.9 mg of sodium bromide4 mL of dimethyl sulfoxide. Heat 160 ° C in the presence of oxygenReaction for 24 hours. After the reaction was completed, distilled water was added to quench the reaction, Extraction with ethyl acetate 3 times, each time 10mL, The combined organic phases are concentrated, 31.1 mg of 2-nitro-4-methoxybromobenzene was obtained in a yield of 67percent.

Uses

4-Bromo-3-nitroanisole was used in the synthesis of:4-bromo-5-methoxyaniline2-(4-methoxy-2-nitrophenylsulfanyl)benzoic acid4-(1-diethylamino-4-pentylamino)-3-nitrochlorobenzene

Computed Properties

Molecular Weight:232.03
XLogP3:2.5
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:1
Exact Mass:230.95311
Monoisotopic Mass:230.95311
Topological Polar Surface Area:55
Heavy Atom Count:12
Complexity:171
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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