Showing Compound Acifluorfen (FDB016105)

Record Information

Version

1.0

Creation date

2010-04-08 22:12:14 UTC

Update date

2018-05-29 01:24:43 UTC

Primary ID

FDB016105

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Acifluorfen

Description

Acifluorfen, also known as blazer, 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. Based on a literature review a significant number of articles have been published on Acifluorfen.

CAS Number

50594-66-6

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
(Sodium salt) scifluorfen	HMDB
(sodium salt) scifluorfen	biospider
2-Nitro-5-(2-chloro-4-(trifluoromethyl)phenoxy)benzoate	Generator
2-Nitro-5-(2-chloro-4-(trifluoromethyl)phenoxy)benzoic acid	ChEBI
5-(2-chloro-4-(Trifluoromethyl)phenoxy)-2-nitrobenzoate	HMDB, MeSH
5-(2-chloro-4-(trifluoromethyl)phenoxy)-2-nitrobenzoate	biospider
5-(2-chloro-4-(Trifluoromethyl)phenoxy)-2-nitrobenzoic acid	HMDB
5-(2-Chloro-4-(trifluoromethyl)phenoxy)-2-nitrobenzoic acid	biospider
5-(2-chloro-4-Trifluoromethylphenoxy)-2-nitrobenzoic acid	HMDB, MeSH
5-(2-chloro-4-trifluoromethylphenoxy)-2-nitrobenzoic acid	biospider

Showing 1 to 10 of 40 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.00085 g/L	ALOGPS
logP	3.87	ALOGPS
logP	4.55	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	2.03	ChemAxon
pKa (Strongest Basic)	-9.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	92.35 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	77.66 m³·mol⁻¹	ChemAxon
Polarizability	28.44 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C14H7ClF3NO5

IUPAC name

5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid

InChI Identifier

InChI=1S/C14H7ClF3NO5/c15-10-5-7(14(16,17)18)1-4-12(10)24-8-2-3-11(19(22)23)9(6-8)13(20)21/h1-6H,(H,20,21)

InChI Key

NUFNQYOELLVIPL-UHFFFAOYSA-N

Isomeric SMILES

OC(=O)C1=CC(OC2=CC=C(C=C2Cl)C(F)(F)F)=CC=C1[N+]([O-])=O

Average Molecular Weight

361.657

Monoisotopic Molecular Weight

360.996484661

Classification

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
Nitrobenzoate
Diaryl ether
Trifluoromethylbenzene
Nitrobenzene
Benzoic acid or derivatives
Benzoic acid
Phenoxy compound
Phenol ether
Nitroaromatic compound
Benzoyl
Halobenzene
Chlorobenzene
Aryl chloride
Aryl halide
C-nitro compound
Organic nitro compound
Carboxylic acid derivative
Carboxylic acid
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Ether
Allyl-type 1,3-dipolar organic compound
Monocarboxylic acid or derivatives
Organic oxoazanium
Organic oxygen compound
Organic nitrogen compound
Alkyl halide
Alkyl fluoride
Organopnictogen compound
Organic oxide
Organooxygen compound
Organonitrogen compound
Organofluoride
Organohalogen compound
Hydrocarbon derivative
Organochloride
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

C-nitro compound (CHEBI:73172 )
organofluorine compound (CHEBI:73172 )
aromatic ether (CHEBI:73172 )
monocarboxylic acid (CHEBI:73172 )
organochlorine compound (CHEBI:73172 )
benzoic acids (CHEBI:73172 )

Ontology

Food

Role

Environmental role:

Environmental contaminant

Industrial application:

Household products:

Pesticide:

Herbicide

Pharmaceutical industry:

Pharmaceutical

Biological role:

Nutrient

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Not Available
Charge	Not Available
Density	Not Available
Experimental logP	3.70	NANDIHALLI UB ET AL. (1992)
Experimental pKa	Not Available
Experimental Water Solubility	0.12 mg/mL at 25 oC	TOMLIN,C (1994)
Isoelectric point	Not Available
Mass Composition	C 46.49%; H 1.95%; Cl 9.80%; F 15.76%; N 3.87%; O 22.12%	DFC
Melting Point	Mp 240°	DFC
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
EI-MS	Mass Spectrum (Electron Ionization)	splash10-03di-7559000000-e737ad0bfc1539f2b020	2014-09-20	View Spectrum
Predicted GC-MS	Acifluorfen, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-02t9-4195000000-5ddff76a68c7747e149c	Spectrum
Predicted GC-MS	Acifluorfen, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00di-9125100000-9ebf44d112da72167d46	Spectrum
Predicted GC-MS	Acifluorfen, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , negative	splash10-014i-0209000000-e0ae2e76a9ed3a665f91	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , negative	splash10-0006-0920000000-45419e5ed3c77076fe28	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , negative	splash10-0006-0910000000-e79c927ca121a2728105	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , negative	splash10-0006-0910000000-5d702697e77d71c956dc	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , negative	splash10-0006-0900000000-acce9cd35c0b6ecbfe72	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , negative	splash10-0006-1900000000-0ac96d69a66a1c6b06ea	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-0006-0009000000-36cf1b8605b4060a67c9	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-0fk9-0097000000-435191fe46a075001c02	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-00di-0490000000-29ca940ce1fb7466f30e	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-00fr-1960000000-72299fc4ced8b0568174	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-0059-1910000000-fb24acfb053c8e942e6b	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-0059-1900000000-d17eb40e209a756eee16	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - 75V, Negative	splash10-001i-9200000000-fdcc9c404aade51c9c3b	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 90V, Negative	splash10-001i-9100000000-5493b9bbfa7996612724	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 30V, Negative	splash10-0006-0901000000-f1b6ebc3d324dd5a439f	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 15V, Negative	splash10-0a4i-0901000000-842b0991a0796f4f751a	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 45V, Negative	splash10-003r-7900000000-66d44d1f03c0c607ac39	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 60V, Negative	splash10-001i-9500000000-b66fd3edda53b4ad6b79	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 75V, Positive	splash10-0059-1910000000-b0b157c1a52c3acf641a	2021-09-20	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0009000000-4c75728bf5ffedddf98b	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-0009000000-245d7f49008a444c8c8c	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-0912000000-eef3cbda79d3d86dc38b	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0009000000-6d7bb98e0ea588c04fcc	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-0009000000-47ab230a682c945458d0	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-02t9-0904000000-6e5ade73e3f6b27f7a11	2016-08-03	View Spectrum

NMR

Type	Description		View

External Links

ChemSpider ID

40113

ChEMBL ID

CHEMBL222440

KEGG Compound ID

Not Available

Pubchem Compound ID

44073

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

DB07338

HMDB ID

HMDB37112

CRC / DFC (Dictionary of Food Compounds) ID

KNP09-W:KNP09-W

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

ACJ

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

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Food	Content Range	Average	Reference

No data available in table

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Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Not Available

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound Acifluorfen (FDB016105)

Structure for FDB016105 (Acifluorfen)