1,2-dichlorobenzene

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

Name
1,2-dichlorobenzene
Accession Number
DB13963
Type
Small Molecule
Groups
Experimental
Description

1,2-Dichlorobenzene, or orthodichlorobenzene (ODCB), is an organic compound with the formula C6H4Cl2. This colourless liquid is poorly soluble in water but miscible with most organic solvents. It is a derivative of benzene, consisting of two adjacent chlorine centers. It is mainly used as a precursor chemical in the synthesis of agrochemicals, as a preferred solvent for dissolving and working with fullerenes, as an insecticide, and in softening and removing carbon-based contamination on metal surfaces.

Structure
Thumb
Synonyms
  • 2-Dichlorobenzene
  • o-dichlorbenzene
  • o-Dichlorbenzol
  • o-Dichlorobenzene
  • ODB
  • ODCB
  • ortho-Dichlorobenzene
  • Orthodichlorobenzene
  • orthodichlorobenzol
External IDs
AI3-00053 / CCRIS 1360
Categories
UNII
6PJ93I88XL
CAS number
95-50-1
Weight
Average: 147.002
Monoisotopic: 145.969005542
Chemical Formula
C6H4Cl2
InChI Key
RFFLAFLAYFXFSW-UHFFFAOYSA-N
InChI
InChI=1S/C6H4Cl2/c7-5-3-1-2-4-6(5)8/h1-4H
IUPAC Name
1,2-dichlorobenzene
SMILES
ClC1=C(Cl)C=CC=C1

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
Not Available
Absorption
Not Available
Volume of distribution
Not Available
Protein binding
Not Available
Metabolism
Not Available
Route of elimination
Not Available
Half life
Not Available
Clearance
Not Available
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
KEGG Compound
C14328
ChemSpider
13837988
ChEBI
35290
ChEMBL
CHEMBL298461
HET
YAN
Wikipedia
1,2-Dichlorobenzene
PDB Entries
2oty

Clinical Trials

Clinical Trials
Not Available

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.13 mg/mLALOGPS
logP3.45ALOGPS
logP3.18ChemAxon
logS-3ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 Å2ChemAxon
Rotatable Bond Count0ChemAxon
Refractivity35.67 m3·mol-1ChemAxon
Polarizability13.14 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Mass Spectrum (Electron Ionization)MSsplash10-0002-2900000000-6f733f1aa31b3d6188f1
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available
1H NMR Spectrum1D NMRNot Applicable
13C NMR Spectrum1D NMRNot Applicable

Taxonomy

Classification
Not classified

Drug created on January 17, 2018 10:48 / Updated on November 02, 2018 07:48