1,2,3,4,5-pentabromo-6-chlorocyclohexane

• ChemBase ID: 111094
• Molecular Formular: C6H6Br5Cl
• Molecular Mass: 513.08484
• Monoisotopic Mass: 507.60748787
• SMILES: ClC1C(Br)C(Br)C(Br)C(Br)C1Br
• Canonical SMILES: BrC1C(Cl)C(Br)C(C(C1Br)Br)Br
• InChI: InChI=1S/C6H6Br5Cl/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H
• InChIKey: UZOSVZSBPTTWIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,3,4,5-pentabromo-6-chlorocyclohexane
• IUPAC Traditional name: 1,2,3,4,5-pentabromo-6-chlorocyclohexane
• Synonyms: 1-CHLORO-2,3,4,5,6-PENTABROMO CYCLOHEXANE

Database IDs

• CAS Number: 25495-99-2
• PubChem SID: 162096060
• PubChem CID: 6907

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.273018
• LogD (pH = 7.4): 5.273018
• Log P: 5.273018
• Molar Refractivity: 68.9985 cm^3
• Polarizability: 28.286358 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05217702

MP Biomedicals Rare Chemical collection