ContaminantDB: 2-(2-Fluorophenyl)-2-(4-fluorophenyl)oxirane

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

Record Information

Version

1.0

Creation Date

2016-06-03 10:46:00 UTC

Update Date

2016-11-09 01:22:53 UTC

Accession Number

CHEM043253

Identification

Common Name

2-(2-Fluorophenyl)-2-(4-fluorophenyl)oxirane

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

C₁₄H₁₀F₂O

Average Molecular Mass

232.230 g/mol

Monoisotopic Mass

232.070 g/mol

CAS Registry Number

88374-05-4

IUPAC Name

2-(2-fluorophenyl)-2-(4-fluorophenyl)oxirane

Traditional Name

2-(2-fluorophenyl)-2-(4-fluorophenyl)oxirane

SMILES

FC1=CC=C(C=C1)C1(CO1)C1=CC=CC=C1F

InChI Identifier

InChI=1S/C14H10F2O/c15-11-7-5-10(6-8-11)14(9-17-14)12-3-1-2-4-13(12)16/h1-8H,9H2

InChI Key

LJDVCWKAVLHZGH-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Diphenylmethanes

Direct Parent

Diphenylmethanes

Alternative Parents

Substituents

Diphenylmethane
Fluorobenzene
Halobenzene
Aryl fluoride
Aryl halide
Organoheterocyclic compound
Ether
Oxirane
Dialkyl ether
Oxacycle
Organooxygen compound
Organofluoride
Organohalogen compound
Organic oxygen compound
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	0.0098 g/L	ALOGPS
logP	3.42	ALOGPS
logP	3.53	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	12.53 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	60.46 m³·mol⁻¹	ChemAxon
Polarizability	21.75 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	1	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	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0090000000-bd9199550e1818085bce	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-0090000000-6cab22f509a4b730daa8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-7910000000-a60702492ac4c3eeaeea	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0090000000-ac84910c67092418593b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-0090000000-3d21f7cf4881cefb3b16	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000j-7950000000-b7b7685f20d4b6c21b2e	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

53441003

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

2-(2-Fluorophenyl)-2-(4-fluorophenyl)oxirane (CHEM043253)

Structure for CHEM043253: 2-(2-Fluorophenyl)-2-(4-fluorophenyl)oxirane