Bis(chloromethyl) ether (CHEM004260)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 01:39:09 UTC
Update Date2016-11-09 01:09:19 UTC
Accession NumberCHEM004260
Identification
Common NameBis(chloromethyl) ether
ClassSmall Molecule
DescriptionAn ether that is dimethyl ether in which one of the hydrogens attached to each of the methyl group has replaced by a chlorine.
Contaminant Sources
  • Clean Air Act Chemicals
  • HPV EPA Chemicals
  • OSHA Hazardous Chemicals
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
alpha,Alpha'-dichlorodimethyl etherChEBI
BCMEChEBI
Chloro(chloromethoxy)methaneChEBI
Dichloromethyl ether, symmetricalChEBI
Oxybis(chloromethane)ChEBI
Sym-dichloro-dimethyl etherChEBI
Sym-dichloromethyl etherChEBI
a,Alpha'-dichlorodimethyl etherGenerator
Α,alpha'-dichlorodimethyl etherGenerator
Chloromethyl etherMeSH
Ether, chloromethylMeSH
Bis(chloromethyl)etherMeSH
Bis(chloromethyl) etherMeSH
Dichloromethyl etherMeSH
Ether, dichloromethylMeSH
Chemical FormulaC2H4Cl2O
Average Molecular Mass114.950 g/mol
Monoisotopic Mass113.964 g/mol
CAS Registry Number542-88-1
IUPAC Namechloro(chloromethoxy)methane
Traditional Namebis(chloromethyl) ether
SMILESClCOCCl
InChI IdentifierInChI=1S/C2H4Cl2O/c3-1-5-2-4/h1-2H2
InChI KeyHRQGCQVOJVTVLU-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as organochlorides. Organochlorides are compounds containing a chemical bond between a carbon atom and a chlorine atom.
KingdomOrganic compounds
Super ClassOrganohalogen compounds
ClassOrganochlorides
Sub ClassNot Available
Direct ParentOrganochlorides
Alternative Parents
Substituents
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organochloride
  • Alkyl halide
  • Alkyl chloride
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility30.9 g/LALOGPS
logP0.83ALOGPS
logP1.35ChemAxon
logS-0.57ALOGPS
pKa (Strongest Basic)-4.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area9.23 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity22.29 m³·mol⁻¹ChemAxon
Polarizability9.53 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0900000000-0b636d118845070fb1ccSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0900000000-b410c7f2594cce1f5334Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03di-8900000000-2a0353f896915e4dd2bbSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0900000000-11bd2e8d7bb1fd2314c4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-1900000000-7241b2bb3cec8c003aa0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03dj-9500000000-6add1dccf6f7454a8371Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkBis(chloromethyl)_ether
Chemspider IDNot Available
ChEBI ID82270
PubChem Compound ID10967
Kegg Compound IDC19158
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=1115531
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=15320321
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=21089828
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=21850114
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=2526731
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=5558146
7. https://www.ncbi.nlm.nih.gov/pubmed/?term=722181
8. https://www.ncbi.nlm.nih.gov/pubmed/?term=7298204
9. https://www.ncbi.nlm.nih.gov/pubmed/?term=9489299