Petrichloral
Basic information
- CAS
78-12-6- Standard SMILES
OC(OCC(COC(O)C(Cl)(Cl)Cl)(COC(O)C(Cl)(Cl)Cl)COC(O)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl- InChIKey
OKACKALPXHBEMA-UHFFFAOYSA-N- Molecular formula
- C13H16Cl12O8
- Average molar mass
- 725.7 g/mol
- Monoisotopic mass
- 719.71075
Overview
Petrichloral is an alcohol and an organochlorine compound.
Names & identifiers
- Preferred name
- Petrichloral
- IUPAC
- 2,2,2-trichloro-1-[3-(2,2,2-trichloro-1-hydroxyethoxy)-2,2-bis[(2,2,2-trichloro-1-hydroxyethoxy)methyl]propoxy]ethanol
- English name
- 2,2,2-trichloro-1-[3-(2,2,2-trichloro-1-hydroxy-ethoxy)-2,2-bis[(2,2,2-trichloro-1-hydroxy-ethoxy)methyl]propoxy]ethanol
- Molecular formula
- C13H16Cl12O8
- Molecular weight
- 0
Names & synonyms
PetrichloralPerichlorPericlorPENTAERYTHRITOL CHLORALPetricloralPetrichloral [INN]Pentaerythritol chlorolPetrichloralumPetricloral [INN-Spanish]Petrichloralum [INN-Latin]78-12-6U49LID4UYJ
Show more names
Perichloral1,1'-[2,2-Bis[(2,2,2-trichloro-1-hydroxyethoxy)methyl]-1,3-propanediylbis(oxy)]bis(2,2,2-trichloroethanol)2,2,2-trichloro-1-[3-(2,2,2-trichloro-1-hydroxy-ethoxy)-2,2-bis[(2,2,2-trichloro-1-hydroxy-ethoxy)methyl]propoxy]ethanol
BRN 17178824-01-00-03145 (Beilstein Handbook Reference)PENTAERYTHRITOL CHLORAL [MI]1,1',1'',1'''-(Neopentanetetrayltetraoxy)tetrakis(2,2,2-trichloroethanol)Ethanol, 1,1',1'',1'''-(neopentanetetrayltetraoxy)tetrakis(2,2,2-trichloro-Petricloral (INN-Spanish)Petrichloralum (INN-Latin)RefChem:860399
Database identifiers
- CAS
78-12-6- PubChem CID
- 6519
- DTXSID
DTXSID00861633- ChEMBL
CHEMBL2104857- ChEBI
CHEBI:135877- UNII
- U49LID4UYJ
- Nikkaji
- J4.218H
Properties
Computed structural properties
- XLogP
- 5.1
- Topological polar surface area
- 118 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 12
- Heavy atoms
- 33
- Formal charge
- 0
- Complexity
- 474
Experimental & physicochemical properties
Drugs
DEA NFLIS-Drug Category -> Depressants and Tranquilizers
DEA Schedule IV Controlled Substance -> Depressants
Physicochemical properties
- Melting point
- 52 · 52-54°
- Boiling point
- 749.82 °C · 749.82°C (rough estimate)
- Density
- 1.692 · 1.6920 (rough estimate)
- refractive index
- 1.5 · 1.5000 (estimate)
- FDA UNII
- 49 LID4UYJ · U49LID4UYJ
- DEA Controlled Substances
- 2591 CSA · CSCN: 2591CSA SCH: Schedule IVNARC: No
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Hazard information
Regulatory InformationDEA schedule IV controlled substance
Safety data
- DEA Controlled Substances
- CSCN: 2591CSA SCH: Schedule IVNARC: No
Chemistry & industry
Additional notes
DefinitionChEBI: Petrichloral is an alcohol and an organochlorine compound.
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Compound notes
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