Benzene, 1-fluoro-4-nitro- (CED0191505)

Record Information

Version

1.0

Creation Date

2016-05-19 03:47:13 UTC

Update Date

2026-08-23 10:21:17 UTC

SynCED ID

CED0191505

Secondary Accession Numbers

CHEM011949

Identification

Common Name

Benzene, 1-fluoro-4-nitro-

Class

Small Molecule

Description

Benzene, 1-fluoro-4-nitro- (C6H4FNO2) is an organic compound with an average molecular weight of 141.10 g/mol. Benzene, 1-fluoro-4-nitro- belongs to the nitrobenzenes, a subclass of benzene and substituted derivatives within the organic compounds. This substance is further classified as a benzenoid. The compound has been identified in or released from seven recorded sources. These include drinking water and water supply systems, specifically drinking water. In the context of food, food processing, and cookware, it is associated with food preservation and fermentation processes for beer. Additionally, it is found in electrical and electronic equipment, specifically within conductors or conductive bodies characterized by the conductive materials, electrodes, fixed capacitors, and their manufacture, as well as hybrid capacitors. The recorded route of exposure for this compound is oral.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
O-Fluoronitrobenzene	MeSH
1-Fluoro-2-nitrobenzene	MeSH
2-Fluoronitrobenzene	MeSH
p-Fluoronitrobenzene	MeSH

Chemical Formula

C₆H₄FNO₂

Average Molecular Mass

141.101 g/mol

Monoisotopic Mass

141.023 g/mol

CAS Registry Number

350-46-9

IUPAC Name

1-fluoro-4-nitrobenzene

Traditional Name

4-fluoronitrobenzene

SMILES

FC1=CC=C(C=C1)N(=O)=O

InChI Identifier

InChI=1S/C6H4FNO2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H

InChI Key

WFQDTOYDVUWQMS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as nitrobenzenes. Nitrobenzenes are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Nitrobenzenes

Direct Parent

Nitrobenzenes

Alternative Parents

Substituents

Nitrobenzene
Nitroaromatic compound
Fluorobenzene
Halobenzene
Aryl fluoride
Aryl halide
C-nitro compound
Organic nitro compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Allyl-type 1,3-dipolar organic compound
Organic oxoazanium
Organic nitrogen compound
Organofluoride
Organohalogen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
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

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

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	0.73 g/L	ALOGPS
logP	1.97	ALOGPS
logP	2.06	ChemAxon
logS	-2.3	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	45.82 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	33.6 m³·mol⁻¹	ChemAxon
Polarizability	11.33 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-0900000000-19470e7191c52a759577	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-001i-0900000000-86e6a5e9dc9fb35e8062	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-01q9-2900000000-0d85bb10fbadb590d10d	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-0900000000-a9ebf3ed505b3e38bc08	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-0900000000-fba84a6f1077f4fb6194	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000x-3900000000-73957f82aa5a88236d76	Not Available	View Spectrum

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
239.0 Log mg/kg [130:420]	Rat	LD50	oral	predicted	Not Available	Not Available

Toxicity / Toxin Class

Not Available

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Health Effects

Health Effect	Relationship	Direction	Description	Reference

Exposure Sources

Source ID	Source	Sector	Reference
CEDs000010	Insecticides?Insecticides are synthetic chemicals designed to control or eliminate insect pests that threaten crops and other agricultural products.	Agriculture & land management	PubChem
CEDs000115	Drinking water?Drinking water can be a medium for synthetic chemical contamination, often originating from various industrial processes and agricultural practices.	Drinking water & water supply	Not Available
CEDs000511	Conductors Or Conductive Bodies Characterised By The Conductive Materials?Conductors, or conductive bodies, are materials that allow the flow of electrical current, typically made from metals such as copper, aluminum, or silver.	Electrical & Electronic Equipment	PubChem
CEDs000519	Electrodes?Electrodes, used in various electrical and electronic applications, can be a source of synthetic chemical contamination due to the materials from which they are constructed and the processes involved in their manufacturing.	Electrical & Electronic Equipment	PubChem
CEDs000521	Fixed Capacitors And Their Manufacture?Fixed capacitors are passive electronic components used to store and release electrical energy, playing a critical role in various circuits.	Electrical & Electronic Equipment	PubChem
CEDs000524	Hybrid Capacitors?Hybrid capacitors are energy storage devices that combine the properties of electrolytic and supercapacitors, utilizing a combination of electrochemical principles to achieve higher energy density and power density.	Electrical & Electronic Equipment	PubChem
CEDs000544	Fermentation Processes For Beer?Fermentation processes for beer involve the conversion of sugars into alcohol and carbon dioxide by yeast.	Food, food processing & cookware	PubChem
CEDs000545	Food Preservation?Food preservation often involves the use of synthetic chemicals, such as preservatives, flavor enhancers, and color additives, to extend shelf life and enhance the sensory qualities of food products.	Food, food processing & cookware	PubChem
CEDs000596	Acaricides?Acaricides are synthetic chemicals specifically designed to target and control mite populations that can damage crops and plants.	Agriculture & land management	PubChem
CEDs000614	Essential Oils Or Perfumes?Essential oils and perfumes are complex mixtures of volatile compounds derived from natural or synthetic sources, commonly used for their aromatic properties.	Personal care & cosmetics	PubChem
CEDs000679	Phosphatic Fertilisers?Phosphatic fertilizers are synthetic chemical products primarily composed of phosphorus, which is essential for plant growth.	Agriculture & land management	PubChem
CEDs000685	Ceramics?Ceramics can be a source of synthetic chemical contamination through various additives and processing agents used in their production.	Building & Construction	PubChem
CEDs000688	Glass Coatings?Glass coatings are synthetic chemical formulations applied to glass surfaces to enhance properties such as durability, UV resistance, and aesthetic appeal.	Building & Construction	PubChem
CEDs000696	Nanotechnology?Nanotechnology involves the manipulation of materials at the molecular or atomic level, typically within the range of 1 to 100 nanometers.	Industrial manufacturing & chemical processing	PubChem
CEDs000735	Explosives?Explosives are chemical compounds or mixtures designed to undergo rapid decomposition, releasing energy in the form of gas and heat.	Defense & military infrastructure	PubChem
CEDs000739	Inks?Inks are complex mixtures composed of pigments or dyes, solvents, resins, and additives used primarily for printing and writing applications.	Paper, pulp & fiber products	PubChem
CEDs000740	Paper?Paper production involves the processing of wood fibers and the use of various chemicals, which can lead to synthetic chemical contamination.	Paper, pulp & fiber products	PubChem
CEDs000744	Water, Wastewater, & Sewage Treatment?Water, wastewater, and sewage treatment processes are critical for managing and mitigating pollutants in water systems.	Wastewater, sanitation & biosolids	PubChem

Pathways

0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Endolysin	P00720	Enterobacteria phage T4	Predicted (SEA)	Prediction Confidence Score 0.565 Applicability Domain 0.565 Statistical Significance 1.00e-05 Supporting Reference Compounds 1 E-value 0.0778492
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	Prediction Confidence Score 0.375 Applicability Domain 0.5 Statistical Significance 0.0111 Supporting Reference Compounds 472 E-value 86.2569
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	Prediction Confidence Score 0.33 Applicability Domain 0.433 Statistical Significance 0.0205 Supporting Reference Compounds 407 E-value 159.435
Click to view 3D structure	ATP-dependent molecular chaperone HSP82	C4YTQ8	Candida albicans (strain WO-1) (Yeast)	Predicted (SEA)	Prediction Confidence Score 0.317 Applicability Domain 0.333 Statistical Significance 0.0048 Supporting Reference Compounds 205 E-value 37.2119
Click to view 3D structure	Fatty-acid amide hydrolase 1	O08914	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.315 Applicability Domain 0.419 Statistical Significance 0.0035 Supporting Reference Compounds 46 E-value 27.5586
Click to view 3D structure	Caspase-3	P42574	Humans	Predicted (SEA)	Prediction Confidence Score 0.31 Applicability Domain 0.353 Statistical Significance 0.0093 Supporting Reference Compounds 125 E-value 72.789
Click to view 3D structure	Monoglyceride lipase	O35678	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.309 Applicability Domain 0.419 Statistical Significance 0.0022 Supporting Reference Compounds 34 E-value 17.1268
Click to view 3D structure	Arylsulfatase	P51691	Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG 12228)	Predicted (SEA)	Prediction Confidence Score 0.306 Applicability Domain 0.306 Statistical Significance 7.00e-04 Supporting Reference Compounds 1 E-value 5.44945
Click to view 3D structure	Prostaglandin G/H synthase 2	P35354	Humans	Predicted (SEA)	Prediction Confidence Score 0.301 Applicability Domain 0.361 Statistical Significance 0.0159 Supporting Reference Compounds 201 E-value 124.014
Click to view 3D structure	Nitric oxide synthase 3	P70313	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.295 Applicability Domain 0.295 Low confidence Statistical Significance 6.70e-04 Supporting Reference Compounds 1 E-value 5.2159
Click to view 3D structure	Polyunsaturated fatty acid 5-lipoxygenase	P09917	Humans	Predicted (SEA)	Prediction Confidence Score 0.294 Applicability Domain 0.45 Statistical Significance 0.0147 Supporting Reference Compounds 182 E-value 114.205
Click to view 3D structure	Streptokinase A	P10520	Streptococcus pyogenes serotype M1	Predicted (SEA)	Prediction Confidence Score 0.291 Applicability Domain 0.325 Statistical Significance 0.0288 Supporting Reference Compounds 425 E-value 223.972
Click to view 3D structure	Carbonic anhydrase 2	P00921	Bos taurus	Predicted (SEA)	Prediction Confidence Score 0.291 Applicability Domain 0.5 Statistical Significance 0.0049 Supporting Reference Compounds 22 E-value 37.9126
Click to view 3D structure	NH(3)-dependent NAD(+) synthetase	Q81RP3	Bacillus anthracis	Predicted (SEA)	Prediction Confidence Score 0.289 Applicability Domain 0.289 Low confidence Statistical Significance 0.0024 Supporting Reference Compounds 1 E-value 19.0731
Click to view 3D structure	Fatty acid synthase	P49327	Humans	Predicted (SEA)	Prediction Confidence Score 0.286 Applicability Domain 0.333 Statistical Significance 0.0084 Supporting Reference Compounds 117 E-value 65.2376
Click to view 3D structure	Alpha-2A adrenergic receptor	P08913	Humans	Predicted (SEA)	Prediction Confidence Score 0.283 Applicability Domain 0.325 Statistical Significance 0.0637 Supporting Reference Compounds 487 E-value 496.289
Click to view 3D structure	Patatin-like phospholipase domain-containing protein 6	Q3TRM4	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.283 Applicability Domain 0.283 Low confidence Statistical Significance 0.0048 Supporting Reference Compounds 1 E-value 37.6012
Click to view 3D structure	Acetylcholinesterase	P22303	Humans	Predicted (SEA)	Prediction Confidence Score 0.282 Applicability Domain 0.375 Statistical Significance 0.0658 Supporting Reference Compounds 406 E-value 512.014
Click to view 3D structure	Monoacylglycerol lipase ABHD6	Q8R2Y0	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.28 Applicability Domain 0.419 Statistical Significance 0.0018 Supporting Reference Compounds 16 E-value 14.0907
Click to view 3D structure	Putative nitroreductase	Q4A0P1	Staphylococcus saprophyticus subsp. saprophyticus (strain ATCC 15305 / DSM20229 / NCIMB 8711 / NCTC 7292 / S-41)	Predicted (SEA)	Prediction Confidence Score 0.279 Applicability Domain 0.364 Statistical Significance 2.10e-04 Supporting Reference Compounds 2 E-value 1.63483
Click to view 3D structure	Carbonic anhydrase 13	Q9D6N1	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.279 Applicability Domain 0.433 Statistical Significance 0.0102 Supporting Reference Compounds 70 E-value 79.6398
Click to view 3D structure	Mitogen-activated protein kinase 14	Q16539	Humans	Predicted (SEA)	Prediction Confidence Score 0.279 Applicability Domain 0.45 Statistical Significance 0.146 Supporting Reference Compounds 668 E-value 1136.52
Click to view 3D structure	Thioredoxin reductase	P61076	Plasmodium falciparum 3D7	Predicted (SEA)	Prediction Confidence Score 0.278 Applicability Domain 0.278 Low confidence Statistical Significance 2.10e-04 Supporting Reference Compounds 1 E-value 1.63483
Click to view 3D structure	Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase	Q9BHT9	Plasmodium berghei	Predicted (SEA)	Prediction Confidence Score 0.272 Applicability Domain 0.367 Statistical Significance 0.0064 Supporting Reference Compounds 105 E-value 49.7457
Click to view 3D structure	Aromatase	P11511	Humans	Predicted (SEA)	Prediction Confidence Score 0.272 Applicability Domain 0.361 Statistical Significance 0.0168 Supporting Reference Compounds 127 E-value 131.098