SODIUM PENTACHLOROPHENATE

General Information

Mainterm	SODIUM PENTACHLOROPHENATE
CAS Reg.No.(or other ID)	131-52-2
Regnum	175.105 177.2800 175.300 176.170 176.180 177.1200 177.1210 177.2600 176.210 176.300 181.30 176.200 178.3120 178.3800 178.3900

From www.fda.gov

Computed Descriptors

2D Structure
CID	23663539
IUPAC Name	sodium;2,3,4,5,6-pentachlorophenolate
InChI	InChI=1S/C6HCl5O.Na/c7-1-2(8)4(10)6(12)5(11)3(1)9;/h12H;/q;+1/p-1
InChI Key	HCJLVWUMMKIQIM-UHFFFAOYSA-M
Canonical SMILES	C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)[O-].[Na+]
Molecular Formula	C6Cl5ONa
Wikipedia	sodium pentachlorophenate

From Pubchem

Computed Properties

Property Name	Property Value
Molecular Weight	288.305
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	0
Complexity	155.0
CACTVS Substructure Key Fingerprint	A A A D c Q B g I C A H A A A A A A A A A A A A A A A A A A A A A A A w A A A A A A A A A A A B A A A A C g I A A A A A C A Y A k C A A B o A A A A C A A A B A A A A C A A A g J E A A i k A E C 4 g I J i K B E h K A M A A k w B E I i A e A Q A A A A C A Q A Q C A C A Q A Q C A C A Q A Q C A A A A A A A A A = =
Topological Polar Surface Area	23.1
Monoisotopic Mass	285.829
Exact Mass	287.826
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	13
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Isotope Atom Count	0
Covalently-Bonded Unit Count	2

From Pubchem

Taxonomic Classification

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Halobenzenes
Intermediate Tree Nodes	Not available
Direct Parent	Chlorobenzenes
Alternative Parents	Hydrocarbon derivatives Aryl chlorides Organic oxides Organooxygen compounds Organic sodium salts Phenoxides Organochlorides Organic metal halides
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Phenoxide - Chlorobenzene - Aryl halide - Aryl chloride - Organic metal halide - Organic alkali metal salt - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organic sodium salt - Organic salt - Organooxygen compound - Organochloride - Organohalogen compound - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as chlorobenzenes. These are compounds containing one or more chlorine atoms attached to a benzene moiety.

From ClassyFire