Basic information
- CAS
599-52-0- Standard SMILES
O=C1C(Cl)=C(Cl)C(Cl)(Cl)C(Cl)=C1Cl- InChIKey
SLKWROUNLHVIIQ-UHFFFAOYSA-N- Molecular formula
- C6Cl6O
- Average molar mass
- 300.8 g/mol
- Monoisotopic mass
- 297.808031
Names & identifiers
- Preferred name
- 2,3,4,4,5,6-Hexachloro-2,5-cyclohexadien-1-one
- IUPAC
- 2,3,4,4,5,6-hexachlorocyclohexa-2,5-dien-1-one
- English name
- 2,3,4,4,5,6-Hexachloro-2,5-cyclohexadien-1-one
- Molecular formula
- C6Cl6O
- Molecular weight
- 300.78
Names & synonyms
Hexachlorocyclohexadienone599-52-0Hexachloro-2,5-cyclohexadien-1-oneHEXACHLOROPHENOL7FR4DMR2QZ2,3,4,4,5,6-Hexachloro-2,5-cyclohexadien-1-one2,5-Cyclohexadien-1-one, 2,3,4,4,5,6-hexachloro-NSC-2131NSC-2868RefChem:1059175HexachlorfenolUSAF DO-65
Show more names
2,3,4,4,5,6-hexachlorocyclohexa-2,5-dien-1-oneHexachloro-2,5-cyclohexadienonehexachlorocyclohexa-2,5-dien-1-onePhenol, hexachloro-Hexachlorfenol [Czech]2, 2,3,4,4,5,6-hexachloro-WLN: L6V DHJ BG CG DG DG EG FG2,4,4,5,6-Hexachloro-2,5-cyclohexadienone
Database identifiers
- CAS
599-52-0- PubChem CID
- 69029
- DTXSID
DTXSID10208611- UNII
- 7FR4DMR2QZ
- Nikkaji
- J21.633J
Properties
Computed structural properties
- XLogP
- 4.1
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 0
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 309
Experimental & physicochemical properties
SpringerMaterials PropertiesNuclear quadrupole resonance spectroscopy
Physicochemical properties
- Melting point
- 205 °C · 205 °C
- Boiling point
- 318.6 · 318.6±42.0 °C(Predicted)
- Density
- 1.7737 · 1.7737 (estimate)
- FDA UNII
- 7 FR4DMR2QZ · 7FR4DMR2QZ
Chemistry & industry
Upstream & downstream products
Downstream products
Suppliers1 total
西格玛奥德里奇（上海）贸易有限公司21-20338288 · [email protected]
Related reactions
1 records
Compound notes
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