ContaminantDB: Benzimidazole, 4,5-dichloro-2-(trifluoromethyl)-

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

Record Information

Version

1.0

Creation Date

2016-05-19 01:44:04 UTC

Update Date

2016-11-09 01:09:20 UTC

Accession Number

CHEM004409

Identification

Common Name

Benzimidazole, 4,5-dichloro-2-(trifluoromethyl)-

Class

Small Molecule

Description

Chlorflurazole is an herbicide. It is classified as an extremely hazardous substance in the United States as defined in Section 302 of the U.S. Emergency Planning and Community Right-to-Know Act (42 U.S.C. 11002), and is subject to strict reporting requirements by facilities which produce, store, or use it in significant quantities.

Contaminant Sources

Clean Air Act Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Not Available

Chemical Formula

C₈H₃Cl₂F₃N₂

Average Molecular Mass

255.020 g/mol

Monoisotopic Mass

253.963 g/mol

CAS Registry Number

3615-21-2

IUPAC Name

6,7-dichloro-2-(trifluoromethyl)-1H-1,3-benzodiazole

Traditional Name

4,5-dichloro-2-(trifluoromethyl)-3H-1,3-benzodiazole

SMILES

FC(F)(F)C1=NC2=C(N1)C(Cl)=C(Cl)C=C2

InChI Identifier

InChI=1S/C8H3Cl2F3N2/c9-3-1-2-4-6(5(3)10)15-7(14-4)8(11,12)13/h1-2H,(H,14,15)

InChI Key

KSROTSBULDYPKA-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as benzimidazoles. These are organic compounds containing a benzene ring fused to an imidazole ring (five member ring containing a nitrogen atom, 4 carbon atoms, and two double bonds).

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzimidazoles

Sub Class

Not Available

Direct Parent

Benzimidazoles

Alternative Parents

Substituents

Benzimidazole
Aryl chloride
Aryl halide
Benzenoid
Azole
Heteroaromatic compound
Imidazole
Azacycle
Organochloride
Organohalogen compound
Organonitrogen compound
Alkyl fluoride
Hydrocarbon derivative
Organopnictogen compound
Organic nitrogen compound
Alkyl halide
Organofluoride
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	0.072 g/L	ALOGPS
logP	3.41	ALOGPS
logP	3.72	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	8.7	ChemAxon
pKa (Strongest Basic)	2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	28.68 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	50.03 m³·mol⁻¹	ChemAxon
Polarizability	19.25 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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	splash10-0udi-0090000000-e8c13fa03c67b1a92535	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-0090000000-c19e578d1ec27901affb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001i-0090000000-231269442199cc594e2f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0090000000-b324666b91abb6b05c80	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-0090000000-65075549b5f38d922448	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-0090000000-472c213e489c0c57c8a4	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

Chlorflurazole

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

19232

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

Benzimidazole, 4,5-dichloro-2-(trifluoromethyl)- (CHEM004409)

Structure for CHEM004409: Benzimidazole, 4,5-dichloro-2-(trifluoromethyl)-