CAS 1360568-68-8

1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(5-bromo-2-chlorophenyl)-(4-hydroxyphenyl)methanone

2.1.2 InChI

InChI=1S/C13H8BrClO2/c14-9-3-6-12(15)11(7-9)13(17)8-1-4-10(16)5-2-8/h1-7,16H

2.1.3 InChI Key

BSKHBYQWMYSDHW-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC(=CC=C1C(=O)C2=C(C=CC(=C2)Br)Cl)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1360568-68-8

2. Schembl17755

3. Cs-0165112

4. (5-bromo-2-chlorophenyl)(4-hydroxyphenyl)methanone? (empagliflozin Impurity Pound(c)

2.3 Create Date

2012-11-30

3 Chemical and Physical Properties

Molecular Formula	C₁₃H₈BrClO₂
Molecular Weight	311.56 g/mol
XLogP3	4.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	37.3
Heavy Atom Count	17
Formal Charge	0
Complexity	277
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

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