hexachlorocyclohexa-2,5-dien-1-one

• ChemBase ID: 127673
• Molecular Formular: C6Cl6O
• Molecular Mass: 300.7816
• Monoisotopic Mass: 297.8080307
• SMILES: ClC1=C(Cl)C(Cl)(Cl)C(=C(Cl)C1=O)Cl
• Canonical SMILES: O=C1C(=C(Cl)C(C(=C1Cl)Cl)(Cl)Cl)Cl
• InChI: InChI=1S/C6Cl6O/c7-1-3(13)2(8)5(10)6(11,12)4(1)9
• InChIKey: SLKWROUNLHVIIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hexachlorocyclohexa-2,5-dien-1-one
• IUPAC Systematic name: Hexachlorocyclohexa-2,5-dien-1-one
• IUPAC Traditional name: hexachlorocyclohexa-2,5-dien-1-one
• Synonyms: Hexachlorophenol; Hexachlorocyclohexa-2,5-dien-1-one

Database IDs

• CAS Number: 599-52-0
• PubChem SID: 162221991
• PubChem CID: 69029
• Chemspider ID: 62251
• Wikipedia Title: Hexachlorocyclohexa-2,5-dien-1-one

CALCULATED PROPERTIES

• Polarizability: 22.240076 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.8582006
• LogD (pH = 7.4): 3.8582006
• Log P: 3.8582006
• Molar Refractivity: 59.353 cm^3

PROPERTIES

Physical Property

• Melting Point: 113°C

Safety Information

• RTECS: SN1575000
• Risk Statements: R22,R36,R38,R40,R50,R53
• Safety Statements: S2,S36,S37,S60,S61