ContaminantDB: 5-(2-Chloro-4-(trifluoromethyl)phenoxy)-2-nitrophenyl acetate

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

Record Information

Version

1.0

Creation Date

2016-06-03 11:46:13 UTC

Update Date

2016-11-09 01:23:03 UTC

Accession Number

CHEM044131

Identification

Common Name

5-(2-Chloro-4-(trifluoromethyl)phenoxy)-2-nitrophenyl acetate

Class

Small Molecule

Description

Not Available

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
5-[2-Chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl acetic acid	Generator

Chemical Formula

C₁₅H₉ClF₃NO₅

Average Molecular Mass

375.680 g/mol

Monoisotopic Mass

375.012 g/mol

CAS Registry Number

50594-44-0

IUPAC Name

5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl acetate

Traditional Name

5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl acetate

SMILES

CC(=O)OC1=C(C=CC(OC2=C(Cl)C=C(C=C2)C(F)(F)F)=C1)N(=O)=O

InChI Identifier

InChI=1S/C15H9ClF3NO5/c1-8(21)24-14-7-10(3-4-12(14)20(22)23)25-13-5-2-9(6-11(13)16)15(17,18)19/h2-7H,1H3

InChI Key

PSWSPFSDVZVVDC-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Diphenylethers

Direct Parent

Diphenylethers

Alternative Parents

Substituents

Diphenylether
Diaryl ether
Trifluoromethylbenzene
Phenol ester
Nitrobenzene
Phenoxy compound
Nitroaromatic compound
Phenol ether
Chlorobenzene
Halobenzene
Aryl chloride
Aryl halide
Carboxylic acid ester
Organic nitro compound
C-nitro compound
Allyl-type 1,3-dipolar organic compound
Ether
Propargyl-type 1,3-dipolar organic compound
Monocarboxylic acid or derivatives
Organic oxoazanium
Organic 1,3-dipolar compound
Carboxylic acid derivative
Alkyl fluoride
Organohalogen compound
Organochloride
Organofluoride
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Carbonyl group
Organic oxygen compound
Organic nitrogen compound
Alkyl halide
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	0.00063 g/L	ALOGPS
logP	4.45	ALOGPS
logP	4.5	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	81.35 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	81.53 m³·mol⁻¹	ChemAxon
Polarizability	30.41 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0009000000-c3749012f523dda4f06c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0560-0009000000-6c9dadd5f08eb6fdae6a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-3229000000-d6ddf12b7fea1f1dad2b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0009000000-24b92062574b87278bb2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-1009000000-7e8236cb9e0fe62f44a0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9420000000-846d70ce2f6d18520307	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

162090

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

5-(2-Chloro-4-(trifluoromethyl)phenoxy)-2-nitrophenyl acetate (CHEM044131)

Structure for CHEM044131: 5-(2-Chloro-4-(trifluoromethyl)phenoxy)-2-nitrophenyl acetate