Empagliflozin Impurity 267

CAT: 1299-RM-E131867-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-E131867-01Size:10 mg

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CAS Number

150812-33-2

Synonyms

2,4-dibromo-5-chlorobenzoic acid

Molecular Formula

C7H3Br2ClO2

Molecular Weight

314.36

Target Alternative Name

Empagliflozin

Product Name Synonym

2,4-dibromo-5-chlorobenzoic acid

Chemical Information

2,4-Dibromo-5-chlorobenzoic acid

CAS Number	150812-33-2
PubChem CID	18927060
IUPAC Name	2,4-dibromo-5-chlorobenzoic acid
Molecular Formula	C7H3Br2ClO2
Molecular Weight	314.36
XLogP	3.5
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(=CC(=C1Cl)Br)Br)C(=O)O

InChI

InChI=1S/C7H3Br2ClO2/c8-4-2-5(9)6(10)1-3(4)7(11)12/h1-2H,(H,11,12)

InChIKey

BHWZSQKCDWJPSY-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 150812-33-2

CID: 18927060

Formula: C7H3Br2ClO2

MW: 314.36

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	314.36
XLogP3	3.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Exact Mass	313.81678
Monoisotopic Mass	311.81883
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