4Z4

2,4-dichloro-5-fluorobenzoic acid

Created:	2015-06-29
Last modified:	2016-08-10

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1 entries where 4Z4 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	15
Chiral Atom Count	0
Bond Count	15
Aromatic Bond Count	6

2D diagram of 4Z4

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Chemical Component Summary
Name	2,4-dichloro-5-fluorobenzoic acid
Systematic Name (OpenEye OEToolkits)	2,4-bis(chloranyl)-5-fluoranyl-benzoic acid
Formula	C₇ H₃ Cl₂ F O₂
Molecular Weight	209.002
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1c(c(C(=O)O)cc(c1Cl)F)Cl
SMILES	CACTVS	3.385	OC(=O)c1cc(F)c(Cl)cc1Cl
SMILES	OpenEye OEToolkits	1.9.2	c1c(c(cc(c1F)Cl)Cl)C(=O)O
Canonical SMILES	CACTVS	3.385	OC(=O)c1cc(F)c(Cl)cc1Cl
Canonical SMILES	OpenEye OEToolkits	1.9.2	c1c(c(cc(c1F)Cl)Cl)C(=O)O
InChI	InChI	1.03	InChI=1S/C7H3Cl2FO2/c8-4-2-5(9)6(10)1-3(4)7(11)12/h1-2H,(H,11,12)
InChIKey	InChI	1.03	KZCWJHUTTSVCRO-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	688138
CCDC/CSD	WINMEM
COD	2215966

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