Baclofen Impurity 4

CAT: 1596-AR-B05912-03Size: 50 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-B05912-03Size:50 Units

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CAS Number

53911-68-5

Synonyms

4- (4-chlorophenyl) dihydro-2H-pyran-2,6 (3H) -dione

Molecular Formula

C11H9ClO3

Molecular Weight

224.64

API Name

Baclofen

Chemical Information

4-(4-chlorophenyl)dihydro-2H-pyran-2,6(3H)-dione

CAS Number	53911-68-5
PubChem CID	104639
IUPAC Name	4-(4-chlorophenyl)oxane-2,6-dione
Molecular Formula	C11H9ClO3
Molecular Weight	224.64
XLogP	1.9
Topological Polar Surface Area	43.4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Heavy Atom Count	15
Formal Charge	0
Complexity	253

SMILES

C1C(CC(=O)OC1=O)C2=CC=C(C=C2)Cl

InChI

InChI=1S/C11H9ClO3/c12-9-3-1-7(2-4-9)8-5-10(13)15-11(14)6-8/h1-4,8H,5-6H2

InChIKey

OCZRLOJECISNAO-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 53911-68-5

CID: 104639

Formula: C11H9ClO3

MW: 224.64

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	224.64
XLogP3	1.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Exact Mass	224.0240218
Monoisotopic Mass	224.0240218
Topological Polar Surface Area	43.4 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	253
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