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1117-71-1

1117-71-1 structural image
Product Name: Methyl 4-bromocrotonate
Formula: C5H7BrO2
Synonyms: Methyl 4-bromocrotonate
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CHEMICAL AND PHYSICAL PROPERTIES

Physical Description Colorless liquid; [Alfa Aesar MSDS]
Chemical Classes Other Classes -> Halogenated Esters

SAFETY INFORMATION

Signal word Danger
Pictogram(s)

Corrosion
Corrosives
GHS05

Exclamation Mark
Irritant
GHS07
GHS Hazard Statements H315:Skin corrosion/irritation
H318:Serious eye damage/eye irritation
H335:Specific target organ toxicity, single exposure;Respiratory tract irritation
Precautionary Statement Codes P261:Avoid breathing dust/fume/gas/mist/vapours/spray.
P280:Wear protective gloves/protective clothing/eye protection/face protection.
P305+P351+P338:IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continuerinsing.

COMPUTED DESCRIPTORS

Molecular Weight 179.01 g/mol
XLogP3 1.1
Hydrogen Bond Donor Count 0
Hydrogen Bond Acceptor Count 2
Rotatable Bond Count 3
Exact Mass 177.96294 g/mol
Monoisotopic Mass 177.96294 g/mol
Topological Polar Surface Area 26.3 Ų
Heavy Atom Count 8
Formal Charge 0
Complexity 98.6
Isotope Atom Count 0
Defined Atom Stereocenter Count 0
Undefined Atom Stereocenter Count 0
Defined Bond Stereocenter Count 1
Undefined Bond Stereocenter Count 0
Covalently-Bonded Unit Count 1
Compound Is Canonicalized Yes

PRODUCT INTRODUCTION

Description

Methyl 4-bromocrotonate is a useful synthetic intermediate, it was used in the synthesis of irreversible inhibitors of EGFR and HER-2 tyrosine kinases with enhanced antitumor activities.