1,1,2,2,3,3-hexabromocyclododecane

• ChemBase ID: 291826
• Molecular Formular: C12H18Br6
• Molecular Mass: 641.69532
• Monoisotopic Mass: 635.65087258
• SMILES: BrC1(Br)CCCCCCCCCC(Br)(Br)C1(Br)Br
• Canonical SMILES: BrC1(Br)C(Br)(Br)CCCCCCCCCC1(Br)Br
• InChI: InChI=1S/C12H18Br6/c13-10(14)8-6-4-2-1-3-5-7-9-11(15,16)12(10,17)18/h1-9H2
• InChIKey: SHRRVNVEOIKVSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,2,2,3,3-hexabromocyclododecane
• IUPAC Traditional name: 1,1,2,2,3,3-hexabromocyclododecane
• Synonyms: 1,1,2,2,3,3-Hexabromocyclododecane

Database IDs

• CAS Number: 1235106-66-7
• MDL Number: MFCD00003716
• PubChem SID: 180677357
• PubChem CID: 15724678

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 7.2070055
• LogD (pH = 7.4): 7.2070055
• Log P: 7.2070055
• Molar Refractivity: 102.3524 cm^3
• Polarizability: 39.876137 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 95+%