4-Chloro-3-methylphenol sodium salt

General Information

Mainterm	4-Chloro-3-methylphenol sodium salt
CAS Reg.No.(or other ID)	15733-22-9
Regnum

From www.fda.gov

Computed Descriptors

2D Structure
CID	23672305
IUPAC Name	sodium;4-chloro-3-methylphenolate
InChI	InChI=1S/C7H7ClO.Na/c1-5-4-6(9)2-3-7(5)8;/h2-4,9H,1H3;/q;+1/p-1
InChI Key	DPHAGKRZIJHMNL-UHFFFAOYSA-M
Canonical SMILES	CC1=C(C=CC(=C1)[O-])Cl.[Na+]
Molecular Formula	C7H6ClNaO
Wikipedia	sodium p-chloro-m-cresol

From Pubchem

Computed Properties

Property Name	Property Value
Molecular Weight	164.564
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	0
Complexity	99.6
CACTVS Substructure Key Fingerprint	A A A D c Y B g I C A E 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 G g I A A A A A D A a A m C A y B o A A A A C A A i B C A A A C A A A g J Q A I i A A G C o g I J i K B E x K A M A A k w B E I i A e A w B A O A C A B A A A B A A A A Q A I A A A I A A A A A A A A A A A = =
Topological Polar Surface Area	23.1
Monoisotopic Mass	164.0
Exact Mass	164.0
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	10
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	Organic cations Hydrocarbon derivatives Toluenes Aryl chlorides Organic oxides Organooxygen compounds Organic sodium salts Phenoxides Organochlorides Organic metal halides
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Chlorobenzene - Phenoxide - Toluene - Aryl chloride - Aryl halide - Organic metal halide - Organic alkali metal salt - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Organochloride - Organohalogen compound - Organic oxide - Organic salt - Organic sodium salt - Organic cation - 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