Methyl α-bromoisobutyrate

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Product Information

Molecular Formula:
C5H9BrO2
Molecular Weight:
181.03
Description
Methyl α-bromoisobutyrate was used in Reformatsky reaction to prepare 1,4-disubstituted 3,3-dimethylazetidin-2-ones.
Synonyms
methyl 2-bromo-2-methylpropanoate
IUPAC Name
methyl 2-bromo-2-methylpropanoate
Canonical SMILES
CC(C)(C(=O)OC)Br
InChI
InChI=1S/C5H9BrO2/c1-5(2,6)4(7)8-3/h1-3H3
InChI Key
PQUSVJVVRXWKDG-UHFFFAOYSA-N
Boiling Point
145.8 °C at760 mmHg
Flash Point
120.2 °F
Purity
98 %
Density
1.399 g/mLat20 °C (lit.)
Appearance
Powder
Storage
2-8 °C
Refractive Index
n20/D 1.461
LogP
1.33290

Safety Information

Hazards
H226 - H315 - H319 - H335
Precautionary Statement
P210, P233, P240, P241, P242, P243, P261, P264, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P370+P378, P403+P233, P403+P235, P405, and P501
Signal Word
Warning

Computed Properties

XLogP3
1.5
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
2
Rotatable Bond Count
2
Exact Mass
179.97859 g/mol
Monoisotopic Mass
179.97859 g/mol
Topological Polar Surface Area
26.3Ų
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
0
Undefined Bond Stereocenter Count
0
Covalently-Bonded Unit Count
1
Compound Is Canonicalized
Yes
The molarity calculator equation

Mass (g) = Concentration (mol/L) × Volume (L) × Molecular Weight (g/mol)

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The dilution calculator equation

Concentration (start) × Volume (start) = Concentration (final) × Volume (final)

This equation is commonly abbreviated as: C1V1 = C2V2

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