Eperisone Impurity 5

CAT: 1596-AR-E09992-02Size: 25 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-E09992-02Size:25 Units

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CAS Number

1805778-90-8

Synonyms

1- (3- (chloromethyl) -4-ethylphenyl) propan-1-one

Molecular Formula

C12H15ClO

Molecular Weight

210.70

API Name

Eperisone

Chemical Information

1-(3-(Chloromethyl)-4-ethylphenyl)propan-1-one

CAS Number	1805778-90-8
PubChem CID	131355433
IUPAC Name	1-[3-(chloromethyl)-4-ethylphenyl]propan-1-one
Molecular Formula	C12H15ClO
Molecular Weight	210.70
XLogP	3.3
Topological Polar Surface Area	17.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	4
Heavy Atom Count	14
Formal Charge	0
Complexity	191

SMILES

CCC1=C(C=C(C=C1)C(=O)CC)CCl

InChI

InChI=1S/C12H15ClO/c1-3-9-5-6-10(12(14)4-2)7-11(9)8-13/h5-7H,3-4,8H2,1-2H3

InChIKey

LBBHMXVSWNXBKW-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1805778-90-8

CID: 131355433

Formula: C12H15ClO

MW: 210.70

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	210.70
XLogP3	3.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	4
Exact Mass	210.0811428
Monoisotopic Mass	210.0811428
Topological Polar Surface Area	17.1 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	191
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