Empagliflozin Impurity 70

CAT: 1299-RM-E131670-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-E131670-01Size:10 mg

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CAS Number

1459754-32-5

Synonyms

4- (2-chloro-5-iodobenzyl) phenol

Molecular Formula

C13H10ClIO

Molecular Weight

344.58

Target Alternative Name

Empagliflozin

Product Name Synonym

4- (2-chloro-5-iodobenzyl) phenol

Chemical Information

Phenol, 4-((2-chloro-5-iodophenyl)methyl)-

CAS Number	1459754-32-5
PubChem CID	86698895
IUPAC Name	4-[(2-chloro-5-iodophenyl)methyl]phenol
Molecular Formula	C13H10ClIO
Molecular Weight	344.57
XLogP	4.8
Topological Polar Surface Area	20.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	2
Heavy Atom Count	16
Formal Charge	0
Complexity	216

SMILES

C1=CC(=CC=C1CC2=C(C=CC(=C2)I)Cl)O

InChI

InChI=1S/C13H10ClIO/c14-13-6-3-11(15)8-10(13)7-9-1-4-12(16)5-2-9/h1-6,8,16H,7H2

InChIKey

KYERPXJVHWYNIT-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1459754-32-5

CID: 86698895

Formula: C13H10ClIO

MW: 344.57

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	344.57
XLogP3	4.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	2
Exact Mass	343.94649
Monoisotopic Mass	343.94649
Topological Polar Surface Area	20.2 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	216
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