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Esmolol Impurity 55

CAT: 1299-RM-E191355-02Size: 25 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-E191355-02Size:25 mg
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CAS Number
55226-78-3
Synonyms
Methyl (E) -3- (4-acetoxyphenyl) acrylate
Molecular Formula
C12H12O4
Molecular Weight
220.22
Target Alternative Name
Esmolol
Product Name Synonym
Methyl (E) -3- (4-acetoxyphenyl) acrylate

Chemical Information

p-Coumarate, methyl

Methyl p-coumarate acetate is a phenyl acetate obtained by the formal condensation of the hydroxy group of trans-4-coumaric acid with acetic acid. It is a member of phenyl acetates and a cinnamate ester. It is functionally related to a trans-4-coumaric acid.

CAS Number55226-78-3
PubChem CID1239842
IUPAC Namemethyl (E)-3-(4-acetyloxyphenyl)prop-2-enoate
Molecular FormulaC12H12O4
Molecular Weight220.22
XLogP2
Topological Polar Surface Area52.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Heavy Atom Count16
Formal Charge0
Complexity275
SMILES
CC(=O)OC1=CC=C(C=C1)/C=C/C(=O)OC
InChI
InChI=1S/C12H12O4/c1-9(13)16-11-6-3-10(4-7-11)5-8-12(14)15-2/h3-8H,1-2H3/b8-5+
InChIKey
IVNWLXAJTPUMJK-VMPITWQZSA-N
Chemical Structure
2D Structure
2D structure of p-Coumarate, methyl
CAS: 55226-78-3
CID: 1239842
Formula: C12H12O4
MW: 220.22
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight220.22
XLogP32
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Exact Mass220.07355886
Monoisotopic Mass220.07355886
Topological Polar Surface Area52.6 Ų
Heavy Atom Count16
Formal Charge0
Complexity275
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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