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4-Bromopyridine N-Oxide

4-Bromopyridine N-Oxide structure

CAS No:
14248-50-1
Formula:
C5H4BrNO
Chemical Name:
4-Bromopyridine N-Oxide
Synonyms:
4-Bromopyridine 1-Oxide;4-Bromopyridine N-Oxide;4-Bromopyridine Oxide;NSC 111282;4-bromo-1-oxidopyridin-1-ium
Categories:
Pharmaceutical Intermediates > Heterocyclic Compound

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Description

Red-Brown Solid

4-Bromopyridine N-Oxide Basic Attributes

Molecular Weight：

174

Exact Mass：

172.94800

NSC Number：

111282

DSSTox ID：

DTXSID60162057

HScode：

2933399090

Characteristics

PSA：

25.5

XLogP3：

Density：

1.66±0.1 g/cm3(Predicted)

Melting Point：

163℃ (Decomposition)

Boiling Point：

336.2±15.0 °C(Predicted)

Flash Point：

157.1ºC

Refractive Index：

1.59

Vapor Pressure：

0.000223mmHg at 25°C

Safety Information

GHS Classification：

|Warning|H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]|P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501|The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

4-Bromopyridine N-Oxide Use and Manufacturing

Step a: Synthesis of 4-bromo-pyridine-1 -oxideA solution of 4-bromo-pyridine hydrochloride (25 g, 128 mmol) in dichloromethane (250 mL) was treated with potassium carbonate (21 .25g, 153 mmol) and the mixture was stirred for 2 hours, followed by addition of m- chloroperbezoic acid (44g, 256 mmol). The mixture was stirred at room temperature for 16 hours, solid precipitated out, filtered and washed with ethyl acetate (2x200 ml_). The filtrate was concentrated to give solid material which was washed with ether and hexane (3x30 ml_, 1 :1 ). The solid (20g, 90percent) obtained was used as such for next step.A solution of 4-bromo-pyridine hydrochloride (25 g, 128 mmol) in dichloromethane (250 mL) was treated with potassium carbonate (21.25 g, 153 mmol) and the mixture was stirred for 2 hours, followed by addition of m-chloroperbezoic acid (44 g, 256 mmol). The mixture was stirred at room temperature for 16 hours, solid precipitated out, filtered and washed with ethyl acetate (2*200 mL). The filtrate was concentrated to give solid material which was washed with ether and hexane (3*30 mL, 1:1). The solid (20 g, 90percent) obtained was used as such for next step.

Computed Properties

Molecular Weight:174.00
Hydrogen Bond Acceptor Count:1
Exact Mass:172.94763
Monoisotopic Mass:172.94763
Topological Polar Surface Area:25.5
Heavy Atom Count:8
Complexity:70.8
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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Grade: Industrial Grade

Content: 95%

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