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Record Information
Version1.0
Creation Date2016-05-19 01:32:17 UTC
Update Date2016-11-09 01:09:16 UTC
Accession NumberCHEM004012
Identification
Common NameCarbonic dichloride
ClassSmall Molecule
DescriptionAn acyl chloride obtained by substitution of both hydrogens of formaldehyde by chlorine.
Contaminant Sources
  • Clean Air Act Chemicals
  • HPV EPA Chemicals
  • OSHA Hazardous Chemicals
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
Synonyms
ValueSource
Carbon dichloride oxideChEBI
Carbon oxychlorideChEBI
Carbone (oxychlorure de)ChEBI
Carbonic acid dichlorideChEBI
Carbonic chlorideChEBI
Carbonic dichlorideChEBI
Carbonyl chlorideChEBI
Carbonyl dichlorideChEBI
CarbonylchloridChEBI
Chloroformyl chlorideChEBI
COCl2ChEBI
DichloroformaldehydeChEBI
FosgeenChEBI
FosgenChEBI
PhosgenChEBI
Carbonate dichlorideGenerator
PhosgeneMeSH
Chemical FormulaCCl2O
Average Molecular Mass98.910 g/mol
Monoisotopic Mass97.933 g/mol
CAS Registry Number75-44-5
IUPAC Namecarbonyl dichloride
Traditional Namephosgene
SMILESClC(Cl)=O
InChI IdentifierInChI=1S/CCl2O/c2-1(3)4
InChI KeyYGYAWVDWMABLBF-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of inorganic compounds known as halogen oxides. These are inorganic compounds containing an oxygen atom of an oxidation state of -2, in which the heaviest atom bonded to the oxygen is a halogen.
KingdomInorganic compounds
Super ClassHomogeneous non-metal compounds
ClassHalogen organides
Sub ClassHalogen oxides
Direct ParentHalogen oxides
Alternative Parents
Substituents
  • Halogen oxide
  • Carbonic acid derivative
  • Inorganic oxide
  • Carbonyl group
Molecular FrameworkNot Available
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 Solubility10.9 g/LALOGPS
logP0.7ALOGPS
logP1.32ChemAxon
logS-0.96ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity17.22 m³·mol⁻¹ChemAxon
Polarizability6.51 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-9000000000-9d6c95c3db9ea7f08935View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-9000000000-9d6c95c3db9ea7f08935View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-9000000000-9d6c95c3db9ea7f08935View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-9000000000-72444f91830b8af5980aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-9000000000-72444f91830b8af5980aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-9000000000-72444f91830b8af5980aView in MoNA
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 LinkPhosgene
Chemspider IDNot Available
ChEBI ID29365
PubChem Compound ID6371
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=21031186
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=21222562
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=21293301
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=21309662