ChemFOnt: Showing chemical card for 2-(4-methylphenoxy)acetic acid (CFc000152097)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:35:40 UTC

Chemfont ID

CFc000152097

Molecule Identification

Common Name

2-(4-methylphenoxy)acetic acid

Definition

(4-Methylphenoxy)acetic acid belongs to the class of organic compounds known as phenoxyacetic acid derivatives. Phenoxyacetic acid derivatives are compounds containing an anisole where the methane group is linked to an acetic acid or a derivative (4-Methylphenoxy)acetic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(4-Methylphenoxy)acetate	Generator

Chemical Formula

C₉H₁₀O₃

Average Molecular Weight

166.176

Monoisotopic Molecular Weight

166.062994182

IUPAC Name

2-(4-methylphenoxy)acetic acid

Traditional Name

P-methylphenoxyacetic acid

CAS Registry Number

Not Available

SMILES

CC1=CC=C(OCC(O)=O)C=C1

InChI Identifier

InChI=1S/C9H10O3/c1-7-2-4-8(5-3-7)12-6-9(10)11/h2-5H,6H2,1H3,(H,10,11)

InChI Key

SFTDDFBJWUWKMN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenoxyacetic acid derivatives. Phenoxyacetic acid derivatives are compounds containing an anisole where the methane group is linked to an acetic acid or a derivative.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenoxyacetic acid derivatives

Direct Parent

Phenoxyacetic acid derivatives

Alternative Parents

Substituents

Phenoxyacetate
Phenoxy compound
Phenol ether
Toluene
Alkyl aryl ether
Monocarboxylic acid or derivatives
Ether
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	1.61 g/L	ALOGPS
logP	1.85	ALOGPS
logP	1.81	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	3.86	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	46.53 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	43.65 m³·mol⁻¹	ChemAxon
Polarizability	17.13 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0171689

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

70329

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-(4-methylphenoxy)acetic acid (CFc000152097)

MOL for CFc000152097 (2-(4-methylphenoxy)acetic acid)

3D MOL for CFc000152097 (2-(4-methylphenoxy)acetic acid)

3D SDF for CFc000152097 (2-(4-methylphenoxy)acetic acid)

3D-SDF for CFc000152097 (2-(4-methylphenoxy)acetic acid)

PDB for CFc000152097 (2-(4-methylphenoxy)acetic acid)

3D PDB for CFc000152097 (2-(4-methylphenoxy)acetic acid)

SMILES for CFc000152097 (2-(4-methylphenoxy)acetic acid)

INCHI for CFc000152097 (2-(4-methylphenoxy)acetic acid)

Structure for CFc000152097 (2-(4-methylphenoxy)acetic acid)

3D Structure for CFc000152097 (2-(4-methylphenoxy)acetic acid)