1,2,5,6,9,10-hexabromocyclododecane

• ChemBase ID: 112608
• Molecular Formular: C12H18Br6
• Molecular Mass: 641.69532
• Monoisotopic Mass: 635.65087258
• SMILES: BrC1CCC(Br)C(Br)CCC(Br)C(Br)CCC1Br
• Canonical SMILES: BrC1CCC(Br)C(Br)CCC(C(CCC1Br)Br)Br
• InChI: InChI=1S/C12H18Br6/c13-7-1-2-8(14)10(16)5-6-12(18)11(17)4-3-9(7)15/h7-12H,1-6H2
• InChIKey: DEIGXXQKDWULML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,5,6,9,10-hexabromocyclododecane
• IUPAC Traditional name: hexabromocyclododecane
• Synonyms: HEXABROMOCYCLODODECANE; HBCD; HBCDD; 1,2,5,6,9,10-Hexabromocyclododecane; Hexabromocyclododecane; 1,2,5,6,9,10-Hexabromocyclododecane; 六溴环十二烷

Database IDs

• CAS Number: 3194-55-6
• EC Number: 221-695-9
• MDL Number: MFCD00003716
• Beilstein Number: 1911324
• PubChem SID: 24848682; 162097364
• PubChem CID: 18529
• Wikipedia Title: Hexabromocyclododecane

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 7.19048
• LogD (pH = 7.4): 7.19048
• Log P: 7.19048
• Molar Refractivity: 100.512 cm^3
• Polarizability: 39.83106 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: 3.4 μg/L in water
• Melting Point: 186 °C (175–195 °C, depending upon isomer)

Safety Information

• European Hazard Symbols: Nature polluting (N)
• German water hazard class: 2
• Risk Statements: 50/53; R43
• Safety Statements: 61; S24
• GHS Pictograms: GHS09
• GHS Signal Word: Warning
• NFPA704:
  

  1

  2

  0
• GHS Hazard statements: H410
• GHS Precautionary statements: P273-P501
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95%; 95+%
• Empirical Formula (Hill Notation): C12H18Br6

DETAILS

MP Biomedicals - 05224877

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 144762

Packaging
25 g in glass bottle