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3-Acetyl-2-bromopyridine

3-Acetyl-2-bromopyridine structure

CAS No:
84199-61-1
Formula:
C7H6BrNO
Chemical Name:
3-Acetyl-2-bromopyridine
Synonyms:
3-ACETYL-2-BROMOPYRIDINE;1-(2-BROMO-PYRIDIN-3-YL)-ETHANONE;Ethanone, 1-(2-bromo-3-pyridinyl)-;1-(2-broMopyridin-3-yl)ethan-1-one;1-(2-Bromo-3-pyridinyl)ethanone;3-(2-Bromopyridyl) methyl ketone
Categories:
Pharmaceutical Intermediates > Heterocyclic Compound

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3-Acetyl-2-bromopyridine Basic Attributes

Molecular Weight：

200.03

Exact Mass：

198.963272

DSSTox ID：

DTXSID30433761

HScode：

2933399090

Characteristics

PSA：

XLogP3：

1.6

Density：

1.5±0.1 g/cm3

Boiling Point：

292.224ºC at 760 mmHg

Flash Point：

>110℃

Refractive Index：

1.558

Safety Information

Transport codes：

NONH for all modes of transport

wgk germany：

hazard class code：

22-36/37/38

safety instructions：

Marks：

Precautionary statement(s)：

P261-P305 + P351 + P338

Hazard Statements：

H302-H315-H319-H335

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|Aggregated GHS information provided by 39 companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

3-Acetyl-2-bromopyridine Use and Manufacturing

General procedure: CrO3 (33.1 g, 0.331 mol) was added slowly in small portions to a solution of alcohol 12c (30.5 g, 0.133 mol) in acetone (350 mL). The reaction mixture was stirred at rt for 18 h. The solvent was evaporated under reduced pressure, and hexane (1 L) was added, followed by a solution of NaOH (26.5 g, 0.662 mol) in water (150 mL). The mixture was stirred for 30 min. The organic layer was separated, dried over Na2SO4, filtered though silica gel pad (40 g) and evaporated under reduced pressure.

Computed Properties

Molecular Weight:200.03
XLogP3:1.6
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:1
Exact Mass:198.96328
Monoisotopic Mass:198.96328
Topological Polar Surface Area:30
Heavy Atom Count:10
Complexity:138
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes