CAS 333361-51-6

1 2D Structure

CAS 333361-51-6

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-bromo-1-chloro-2-[(4-methoxyphenyl)methyl]benzene

2.1.2 InChI

InChI=1S/C14H12BrClO/c1-17-13-5-2-10(3-6-13)8-11-9-12(15)4-7-14(11)16/h2-7,9H,8H2,1H3

2.1.3 InChI Key

QBMACPLNLMUFGJ-UHFFFAOYSA-N

2.1.4 Canonical SMILES

COC1=CC=C(C=C1)CC2=C(C=CC(=C2)Br)Cl

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 333361-51-6

2. 4-bromo-1-chloro-2-(4-methoxybenzyl)benzene

3. 4-bromo-1-chloro-2-[(4-methoxyphenyl)methyl]benzene

4. Dapagliflozin Impurity 20

5. Schembl181109

6. Zinc113265646

7. Da-28143

8. Cs-0165483

9. Ft-0760389

10. 1-bromo-4-chloro-3-(4-methoxybenzyl)benzene

11. 4-bromo-1-chloro-2-(4-methoxybenzyl)-benzene

12. 1-bromo-4-chloro-3-(4-methoxy-benzyl)-benzene

13. 4-bromo-1-chloro-2-(4-methoxy-benzyl)-benzene

14. 4-bromo-1 -chloro-2-(4-methoxv-benzyl)-benzene

15. 4-bromo-1-chloro-2-(4-methoxybenzyl)benzene? (dapagliflozin Impurity Pound(c)

2.3 Create Date

2007-12-05

3 Chemical and Physical Properties

Molecular Formula	C₁₄H₁₂BrClO
Molecular Weight	311.60 g/mol
XLogP3	5.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	3
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	9.2
Heavy Atom Count	17
Formal Charge	0
Complexity	228
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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