Empagliflozin Impurity 171

CAT: 1299-RM-E131771-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-E131771-01Size:10 mg

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CAS Number

312749-31-8

Synonyms

(5-bromo-2-chlorophenyl) (phenyl) methanone

Molecular Formula

C13H8BrClO

Molecular Weight

295.56

Target Alternative Name

Empagliflozin

Product Name Synonym

(5-bromo-2-chlorophenyl) (phenyl) methanone

Chemical Information

(5-Bromo-2-chlorophenyl)(phenyl)methanone

CAS Number	312749-31-8
PubChem CID	1540484
IUPAC Name	(5-bromo-2-chlorophenyl)-phenylmethanone
Molecular Formula	C13H8BrClO
Molecular Weight	295.56
XLogP	4.6
Topological Polar Surface Area	17.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	2
Heavy Atom Count	16
Formal Charge	0
Complexity	250

SMILES

C1=CC=C(C=C1)C(=O)C2=C(C=CC(=C2)Br)Cl

InChI

InChI=1S/C13H8BrClO/c14-10-6-7-12(15)11(8-10)13(16)9-4-2-1-3-5-9/h1-8H

InChIKey

LPWNLYGKFPQUEM-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 312749-31-8

CID: 1540484

Formula: C13H8BrClO

MW: 295.56

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	295.56
XLogP3	4.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	2
Exact Mass	293.94471
Monoisotopic Mass	293.94471
Topological Polar Surface Area	17.1 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	250
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