Empagliflozin Impurity 180

CAT: 1299-RM-E131780-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-E131780-01Size:10 mg

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CAS Number

15396-36-8

Synonyms

2-chloro-3,5-diiodobenzoic acid

Molecular Formula

C7H3ClI2O2

Molecular Weight

408.36

Target Alternative Name

Empagliflozin

Product Name Synonym

2-chloro-3,5-diiodobenzoic acid

Chemical Information

2-Chloro-3,5-diiodobenzoic acid

CAS Number	15396-36-8
PubChem CID	84893
IUPAC Name	2-chloro-3,5-diiodobenzoic acid
Molecular Formula	C7H3ClI2O2
Molecular Weight	408.36
XLogP	5
Topological Polar Surface Area	37.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Heavy Atom Count	12
Formal Charge	0
Complexity	188

SMILES

C1=C(C=C(C(=C1C(=O)O)Cl)I)I

InChI

InChI=1S/C7H3ClI2O2/c8-6-4(7(11)12)1-3(9)2-5(6)10/h1-2H,(H,11,12)

InChIKey

ZNJCYNGNDYEMAA-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 15396-36-8

CID: 84893

Formula: C7H3ClI2O2

MW: 408.36

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	408.36
XLogP3	5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Exact Mass	407.79110
Monoisotopic Mass	407.79110
Topological Polar Surface Area	37.3 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	188
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