ContaminantDB: 1-((3-(3-chloro-4-fluorophenyl)propyl)dimethylsilanyl)-4-ethoxybenzene

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-06-03 12:39:12 UTC

Update Date

2026-04-06 11:06:48 UTC

Accession Number

CHEM044879

Identification

Common Name

1-((3-(3-chloro-4-fluorophenyl)propyl)dimethylsilanyl)-4-ethoxybenzene

Class

Small Molecule

Description

Not Available

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₉H₂₄ClFOSi

Average Molecular Mass

350.930 g/mol

Monoisotopic Mass

350.127 g/mol

CAS Registry Number

121626-74-2

IUPAC Name

[3-(3-chloro-4-fluorophenyl)propyl](4-ethoxyphenyl)dimethylsilane

Traditional Name

[3-(3-chloro-4-fluorophenyl)propyl](4-ethoxyphenyl)dimethylsilane

SMILES

CCOC1=CC=C(C=C1)[Si](C)(C)CCCC1=CC(Cl)=C(F)C=C1

InChI Identifier

InChI=1S/C19H24ClFOSi/c1-4-22-16-8-10-17(11-9-16)23(2,3)13-5-6-15-7-12-19(21)18(20)14-15/h7-12,14H,4-6,13H2,1-3H3

InChI Key

FRMMZCHSBMXASM-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenol ethers

Sub Class

Not Available

Direct Parent

Phenol ethers

Alternative Parents

Substituents

Phenoxy compound
Phenol ether
Alkyl aryl ether
Chlorobenzene
Fluorobenzene
Halobenzene
Alkylarylsilane
Aryl chloride
Aryl fluoride
Aryl halide
Monocyclic benzene moiety
Organic metalloid salt
Ether
Organochloride
Organohalogen compound
Organic salt
Hydrocarbon derivative
Organic oxygen compound
Organofluoride
Organooxygen compound
Organosilicon compound
Alkylsilane
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	2.1e-05 g/L	ALOGPS
logP	6.43	ALOGPS
logP	6.7	ChemAxon
logS	-7.2	ALOGPS
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	9.23 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	92.37 m³·mol⁻¹	ChemAxon
Polarizability	37.29 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0109000000-529900ec72e0689c90ea	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-0901000000-0287ade02063b8815801	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-0900000000-7ed17ca4f9e1e226d0e4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0219000000-31e8d7a97a7bdf5ca6a2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00fs-1719000000-fe5fd78f88b967475569	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0f6w-3912000000-56377634d25de2dbc878	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

10948112

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

1-((3-(3-chloro-4-fluorophenyl)propyl)dimethylsilanyl)-4-ethoxybenzene (CHEM044879)

Structure for CHEM044879: 1-((3-(3-chloro-4-fluorophenyl)propyl)dimethylsilanyl)-4-ethoxybenzene