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Isoproterenol Impurity 54

CAT: 1299-RM-I191680-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-I191680-01Size:10 mg
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CAS Number
1318779-32-6
Synonyms
4- (2-chloroacetyl) -1,2-phenylene bis (2-chloroacetate)
Molecular Formula
C12H9Cl3O5
Molecular Weight
339.55
Target Alternative Name
Isoproterenol
Product Name Synonym
4- (2-chloroacetyl) -1,2-phenylene bis (2-chloroacetate)

Chemical Information

Norepinephrine Impurity 11
CAS Number1318779-32-6
PubChem CID175666142
IUPAC Name[4-(2-chloroacetyl)-2-(2-chloroacetyl)oxyphenyl] 2-chloroacetate
Molecular FormulaC12H9Cl3O5
Molecular Weight339.6
XLogP3
Topological Polar Surface Area69.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count8
Heavy Atom Count20
Formal Charge0
Complexity374
SMILES
C1=CC(=C(C=C1C(=O)CCl)OC(=O)CCl)OC(=O)CCl
InChI
InChI=1S/C12H9Cl3O5/c13-4-8(16)7-1-2-9(19-11(17)5-14)10(3-7)20-12(18)6-15/h1-3H,4-6H2
InChIKey
OZKSLVHCKPCFEZ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Norepinephrine Impurity 11
CAS: 1318779-32-6
CID: 175666142
Formula: C12H9Cl3O5
MW: 339.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight339.6
XLogP33
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count8
Exact Mass337.951556
Monoisotopic Mass337.951556
Topological Polar Surface Area69.7 Ų
Heavy Atom Count20
Formal Charge0
Complexity374
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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