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Phenylephrine Impurity 54

CAT: 1299-RM-P141254-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-P141254-01Size:10 mg
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CAS Number
1261439-63-7
Synonyms
2-chloro-1- (4-chloro-3-hydroxyphenyl) ethan-1-one
Molecular Formula
C8H6Cl2O2
Molecular Weight
205.03
Target Alternative Name
Phenylephrine
Product Name Synonym
2-chloro-1- (4-chloro-3-hydroxyphenyl) ethan-1-one

Chemical Information

2,4'-Dichloro-3'-hydroxyacetophenone
CAS Number1261439-63-7
PubChem CID129960448
IUPAC Name2-chloro-1-(4-chloro-3-hydroxyphenyl)ethanone
Molecular FormulaC8H6Cl2O2
Molecular Weight205.03
XLogP2.7
Topological Polar Surface Area37.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Heavy Atom Count12
Formal Charge0
Complexity172
SMILES
C1=CC(=C(C=C1C(=O)CCl)O)Cl
InChI
InChI=1S/C8H6Cl2O2/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,11H,4H2
InChIKey
PFPMVRBTGFWJEL-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2,4'-Dichloro-3'-hydroxyacetophenone
CAS: 1261439-63-7
CID: 129960448
Formula: C8H6Cl2O2
MW: 205.03
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight205.03
XLogP32.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Exact Mass203.9744848
Monoisotopic Mass203.9744848
Topological Polar Surface Area37.3 Ų
Heavy Atom Count12
Formal Charge0
Complexity172
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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