2-Fluorobiphenyl (CED0018401)

Record Information

Version

1.0

Creation Date

2016-05-22 06:19:55 UTC

Update Date

2026-08-18 22:05:16 UTC

SynCED ID

CED0018401

Secondary Accession Numbers

CHEM019596

Identification

Common Name

2-Fluorobiphenyl

Class

Small Molecule

Description

2-Fluorobiphenyl is an organic compound with the formula C12H9F and an average molecular weight of 172.20 g/mol. 2-Fluorobiphenyl belongs to the biphenyls and derivatives, a subclass of benzene and substituted derivatives within the organic compounds. It is categorized under the superclass of benzenoids. This substance has been identified as being found in or released from one recorded source: electrical and electronic equipment, specifically electric switches.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-fluoro-Biphenyl	ChEMBL

Chemical Formula

C₁₂H₉F

Average Molecular Mass

172.202 g/mol

Monoisotopic Mass

172.069 g/mol

CAS Registry Number

321-60-8

IUPAC Name

2-fluoro-1,1'-biphenyl

Traditional Name

2-fluoro-1,1'-biphenyl

SMILES

FC1=CC=CC=C1C1=CC=CC=C1

InChI Identifier

InChI=1S/C12H9F/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9H

InChI Key

KLECYOQFQXJYBC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Biphenyls and derivatives

Direct Parent

Biphenyls and derivatives

Alternative Parents

Substituents

Biphenyl
Halobenzene
Fluorobenzene
Aryl halide
Aryl fluoride
Hydrofluorocarbon
Hydrocarbon derivative
Organofluoride
Organohalogen 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	0.023 g/L	ALOGPS
logP	4.01	ALOGPS
logP	3.76	ChemAxon
logS	-3.9	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	51.41 m³·mol⁻¹	ChemAxon
Polarizability	18.04 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00di-0900000000-22a15302887b1c761e0f	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00di-0900000000-ba77523421746809dfa0	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0fmj-3900000000-a98c821633fb99969c6a	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00di-0900000000-164108522a9f32cab783	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00di-0900000000-164108522a9f32cab783	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00di-1900000000-cb6680e723fd57f12756	Not Available	View Spectrum

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
952.0 Log mg/kg [540:1700]	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
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
CEDs000517	Electric Switches?Electric switches, integral components in numerous devices, can be a source of synthetic chemical contamination due to the materials and manufacturing processes involved in their production.	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
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
CEDs000561	Perfumes Within Detergents And Soaps?Perfumes within detergents and soaps are synthetic fragrance compounds added to enhance the sensory experience of cleaning products.	Household cleaning & consumer products	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
CEDs000600	Herbicides And Algicides?Herbicides and algicides are synthetic chemicals primarily used to control unwanted plants and algae in various environments.	Agriculture & land management	PubChem
CEDs000602	Molluscicides?Molluscicides are synthetic chemicals specifically designed to control and eliminate mollusks, such as snails and slugs, which can be detrimental to crops and agricultural productivity.	Agriculture & land management	PubChem
CEDs000603	Nematocides?Nematocides are synthetic chemicals specifically designed to control nematodes, which are microscopic roundworms that can cause significant damage to crops and plants.	Agriculture & land management	PubChem
CEDs000604	Pest Attractants?Pest attractants are synthetic chemicals designed to lure specific pests for monitoring or control purposes.	Agriculture & land management	PubChem
CEDs000605	Pest Repellants?Pest repellents, often formulated from synthetic chemicals, are widely used to protect crops from insect infestations and other pests.	Agriculture & land management	PubChem
CEDs000606	Plant Growth Regulators?Plant Growth Regulators (PGRs) are synthetic chemicals designed to influence the growth and development of plants.	Agriculture & land management	PubChem
CEDs000678	Nitrogenous Fertilisers?Nitrogenous fertilizers are synthetic chemical compounds primarily used to enhance plant growth by supplying essential nitrogen, a crucial nutrient for photosynthesis and protein synthesis.	Agriculture & land management	PubChem
CEDs000679	Phosphatic Fertilisers?Phosphatic fertilizers are synthetic chemical products primarily composed of phosphorus, which is essential for plant growth.	Agriculture & land management	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
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
CEDs000741	Pigment Pastes?Pigment pastes are concentrated dispersions of pigments used to impart color and properties to materials.	Paper, pulp & fiber products	PubChem
CEDs000743	Sludge Treatment?Sludge treatment involves the processing of waste materials generated from wastewater treatment plants, which often contain a variety of organic and inorganic substances.	Wastewater, sanitation & biosolids	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
CEDs02255	Water	Aquatic systems & sediments	PMC6702189
CEDs02264	Sediment	Aquatic systems & sediments	PMC6702189
CEDs02281	Water Sample	Aquatic systems & sediments	PMC6702189
CEDs03009	Waste Water	Wastewater, sanitation & biosolids	PMC7860057

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	Prostaglandin G/H synthase 1	P23219	Humans	Predicted (SEA)	Prediction Confidence Score 0.315 Applicability Domain 0.412 Statistical Significance 0.007 Supporting Reference Compounds 136 E-value 54.8837
Click to view 3D structure	Prostaglandin G/H synthase 2	P35354	Humans	Predicted (SEA)	Prediction Confidence Score 0.31 Applicability Domain 0.412 Statistical Significance 0.0127 Supporting Reference Compounds 201 E-value 98.7907
Click to view 3D structure	Dual specificity protein kinase CLK4	Q9HAZ1	Humans	Predicted (SEA)	Prediction Confidence Score 0.293 Applicability Domain 0.344 Statistical Significance 0.1053 Supporting Reference Compounds 742 E-value 819.83
Click to view 3D structure	Apoptotic protease-activating factor 1	O14727	Humans	Predicted (SEA)	Prediction Confidence Score 0.285 Applicability Domain 0.333 Statistical Significance 0.0033 Supporting Reference Compounds 112 E-value 25.9238
Click to view 3D structure	cAMP-dependent protein kinase catalytic subunit alpha	P17612	Humans	Predicted (SEA)	Prediction Confidence Score 0.285 Applicability Domain 0.303 Statistical Significance 0.1259 Supporting Reference Compounds 735 E-value 980.511
Click to view 3D structure	MAP kinase-activated protein kinase 2	P49137	Humans	Predicted (SEA)	Prediction Confidence Score 0.282 Applicability Domain 0.349 Statistical Significance 0.1285 Supporting Reference Compounds 679 E-value 1000.28
Click to view 3D structure	Ribosomal protein S6 kinase alpha-3	P51812	Humans	Predicted (SEA)	Prediction Confidence Score 0.282 Applicability Domain 0.303 Statistical Significance 0.136 Supporting Reference Compounds 733 E-value 1058.75
Click to view 3D structure	Cocaine esterase	O00748	Humans	Predicted (SEA)	Prediction Confidence Score 0.282 Applicability Domain 0.346 Statistical Significance 0.0014 Supporting Reference Compounds 40 E-value 10.8989
Click to view 3D structure	Liver carboxylesterase 1	P23141	Humans	Predicted (SEA)	Prediction Confidence Score 0.282 Applicability Domain 0.346 Statistical Significance 0.0043 Supporting Reference Compounds 55 E-value 33.3195
Click to view 3D structure	Mitogen-activated protein kinase 9	P45984	Humans	Predicted (SEA)	Prediction Confidence Score 0.281 Applicability Domain 0.344 Statistical Significance 0.1499 Supporting Reference Compounds 758 E-value 1166.96
Click to view 3D structure	Cytochrome P450 1A2	P05177	Humans	Predicted (SEA)	Prediction Confidence Score 0.28 Applicability Domain 0.333 Statistical Significance 0.1334 Supporting Reference Compounds 793 E-value 1038.59
Click to view 3D structure	Indoleamine 2,3-dioxygenase 1	P14902	Humans	Predicted (SEA)	Prediction Confidence Score 0.279 Applicability Domain 0.303 Statistical Significance 0.0063 Supporting Reference Compounds 108 E-value 49.2786
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	Prediction Confidence Score 0.279 Applicability Domain 0.297 Low confidence Statistical Significance 0.0777 Supporting Reference Compounds 472 E-value 605.2
Click to view 3D structure	Macrophage colony-stimulating factor 1 receptor	P07333	Humans	Predicted (SEA)	Prediction Confidence Score 0.277 Applicability Domain 0.294 Low confidence Statistical Significance 0.1757 Supporting Reference Compounds 833 E-value 1367.97
Click to view 3D structure	Cytochrome P450 3A4	P08684	Humans	Predicted (SEA)	Prediction Confidence Score 0.276 Applicability Domain 0.333 Statistical Significance 0.3092 Supporting Reference Compounds 1538 E-value 2407.41
Click to view 3D structure	Mitogen-activated protein kinase kinase kinase kinase 4	O95819	Humans	Predicted (SEA)	Prediction Confidence Score 0.275 Applicability Domain 0.294 Low confidence Statistical Significance 0.1671 Supporting Reference Compounds 714 E-value 1301.17
Click to view 3D structure	Casein kinase I isoform delta	P48730	Humans	Predicted (SEA)	Prediction Confidence Score 0.275 Applicability Domain 0.311 Statistical Significance 0.1465 Supporting Reference Compounds 637 E-value 1140.72
Click to view 3D structure	RAC-alpha serine/threonine-protein kinase	P31749	Humans	Predicted (SEA)	Prediction Confidence Score 0.274 Applicability Domain 0.303 Statistical Significance 0.1707 Supporting Reference Compounds 797 E-value 1329.28
Click to view 3D structure	Alpha-2A adrenergic receptor	P08913	Humans	Predicted (SEA)	Prediction Confidence Score 0.274 Applicability Domain 0.3 Statistical Significance 0.0809 Supporting Reference Compounds 487 E-value 630.112
Click to view 3D structure	Rho-associated protein kinase 1	Q13464	Humans	Predicted (SEA)	Prediction Confidence Score 0.274 Applicability Domain 0.294 Low confidence Statistical Significance 0.1875 Supporting Reference Compounds 834 E-value 1459.44
Click to view 3D structure	Inhibitor of nuclear factor kappa-B kinase subunit beta	O14920	Humans	Predicted (SEA)	Prediction Confidence Score 0.274 Applicability Domain 0.303 Statistical Significance 0.0969 Supporting Reference Compounds 389 E-value 754.203
Click to view 3D structure	Fibroblast growth factor receptor 1	P11362	Humans	Predicted (SEA)	Prediction Confidence Score 0.273 Applicability Domain 0.303 Statistical Significance 0.2081 Supporting Reference Compounds 1010 E-value 1620.2
Click to view 3D structure	Glycogen synthase kinase-3 beta	P49841	Humans	Predicted (SEA)	Prediction Confidence Score 0.273 Applicability Domain 0.303 Statistical Significance 0.2388 Supporting Reference Compounds 1157 E-value 1859.12
Click to view 3D structure	Aurora kinase A	O14965	Humans	Predicted (SEA)	Prediction Confidence Score 0.273 Applicability Domain 0.303 Statistical Significance 0.2111 Supporting Reference Compounds 996 E-value 1643.47
Click to view 3D structure	Protein kinase C delta type	Q05655	Humans	Predicted (SEA)	Prediction Confidence Score 0.273 Applicability Domain 0.303 Statistical Significance 0.1503 Supporting Reference Compounds 681 E-value 1169.92