J47

5-bromo-2-(4-chloro-2-hydroxyphenoxy)benzonitrile

Created:	2014-10-27
Last modified:	2015-03-04

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2 entries where J47 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	25
Chiral Atom Count	0
Bond Count	26
Aromatic Bond Count	12

2D diagram of J47

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Chemical Component Summary
Name	5-bromo-2-(4-chloro-2-hydroxyphenoxy)benzonitrile
Systematic Name (OpenEye OEToolkits)	5-bromanyl-2-(4-chloranyl-2-oxidanyl-phenoxy)benzenecarbonitrile
Formula	C₁₃ H₇ Br Cl N O₂
Molecular Weight	324.557
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Brc2cc(C#N)c(Oc1ccc(Cl)cc1O)cc2
SMILES	CACTVS	3.385	Oc1cc(Cl)ccc1Oc2ccc(Br)cc2C#N
SMILES	OpenEye OEToolkits	1.7.6	c1cc(c(cc1Cl)O)Oc2ccc(cc2C#N)Br
Canonical SMILES	CACTVS	3.385	Oc1cc(Cl)ccc1Oc2ccc(Br)cc2C#N
Canonical SMILES	OpenEye OEToolkits	1.7.6	c1cc(c(cc1Cl)O)Oc2ccc(cc2C#N)Br
InChI	InChI	1.03	InChI=1S/C13H7BrClNO2/c14-9-1-3-12(8(5-9)7-16)18-13-4-2-10(15)6-11(13)17/h1-6,17H
InChIKey	InChI	1.03	FSWFNCWMADYOIM-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	90657083

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