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Also known as: 333361-51-6, 4-bromo-1-chloro-2-(4-methoxybenzyl)benzene, 4-bromo-1-chloro-2-[(4-methoxyphenyl)methyl]benzene, Dapagliflozin impurity 20, Schembl181109, Zinc113265646
Molecular Formula
C14H12BrClO
Molecular Weight
311.60  g/mol
InChI Key
QBMACPLNLMUFGJ-UHFFFAOYSA-N

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 Weight 311.60 g/mol
Molecular Formula C14H12BrClO
XLogP35.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count3
Exact Mass g/mol
Monoisotopic Mass g/mol
Topological Polar Surface Area9.2
Heavy Atom Count17
Formal Charge0
Complexity228
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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