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Isoproterenol Impurity 2

CAT: 1299-RM-I191628-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-I191628-01Size:10 mg
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CAS Number
39878-43-8
Synonyms
2-chloro-1- (3,5-dihydroxyphenyl) ethanone
Molecular Formula
C8H7ClO3
Molecular Weight
186.59
Target Alternative Name
Isoproterenol
Product Name Synonym
2-chloro-1- (3,5-dihydroxyphenyl) ethanone

Chemical Information

2-Chloro-1-(3,5-dihydroxyphenyl)ethan-1-one
CAS Number39878-43-8
PubChem CID57196338
IUPAC Name2-chloro-1-(3,5-dihydroxyphenyl)ethanone
Molecular FormulaC8H7ClO3
Molecular Weight186.59
XLogP1.5
Topological Polar Surface Area57.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Heavy Atom Count12
Formal Charge0
Complexity162
SMILES
C1=C(C=C(C=C1O)O)C(=O)CCl
InChI
InChI=1S/C8H7ClO3/c9-4-8(12)5-1-6(10)3-7(11)2-5/h1-3,10-11H,4H2
InChIKey
ASZDQGFVJIMRRQ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-Chloro-1-(3,5-dihydroxyphenyl)ethan-1-one
CAS: 39878-43-8
CID: 57196338
Formula: C8H7ClO3
MW: 186.59
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight186.59
XLogP31.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Exact Mass186.0083718
Monoisotopic Mass186.0083718
Topological Polar Surface Area57.5 Ų
Heavy Atom Count12
Formal Charge0
Complexity162
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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