2,6-dibromo-4-[2-(3,5-dibromo-4-hydroxyphenyl)propan-2-yl]phenol

• ChemBase ID: 53558
• Molecular Formular: C15H12Br4O2
• Molecular Mass: 543.87058
• Monoisotopic Mass: 539.75707762
• SMILES: c1(C(c2cc(c(c(c2)Br)O)Br)(C)C)cc(c(c(c1)Br)O)Br
• Canonical SMILES: CC(c1cc(Br)c(c(c1)Br)O)(c1cc(Br)c(c(c1)Br)O)C
• InChI: InChI=1S/C15H12Br4O2/c1-15(2,7-3-9(16)13(20)10(17)4-7)8-5-11(18)14(21)12(19)6-8/h3-6,20-21H,1-2H3
• InChIKey: VEORPZCZECFIRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dibromo-4-[2-(3,5-dibromo-4-hydroxyphenyl)propan-2-yl]phenol
• IUPAC Traditional name: tetrabromobisphenol A
• Synonyms: 3,3',5,5'-TETRABROMO-4,4-DIHYDROXY-2,2-DIPHENYLPROPANE; 4,4'-(2,2-Propanediyl)bis(2,6-dibromophenol); 2,2-Bis(3,5-dibromo-4-hydroxyphenyl)propane; 4,4'-Isopropylidenebis(2,6-dibromophenol); 3,3',5,5'-Tetrabromobisphenol A; 4,4'-(Propane-2,2-diyl)bis(2,6-dibromophenol); TBBPA; 4,4′-Isopropylidenebis(2,6-dibromophenol); 3,3′,5,5′-Tetrabromobisphenol A; 3,3',5,5'-四溴双酚A; 4,4′-异亚丙基双(2,6-二溴苯酚); 3,3′,5,5′-四溴双酚 A

Database IDs

• CAS Number: 79-94-7
• EC Number: 201-236-9
• MDL Number: MFCD00013962
• Beilstein Number: 1889048
• PubChem SID: 24859851; 162058321; 24845582
• PubChem CID: 6618

CALCULATED PROPERTIES

• Acid pKa: 6.5743074
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 7.084421
• LogD (pH = 7.4): 5.868433
• Log P: 7.119986
• Molar Refractivity: 109.7663 cm^3
• Polarizability: 38.403923 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 178-181 °C; 178-181 °C(lit.); 179-182°C
• Density: 1.76

Safety Information

• Storage Warning: IRRITANT
• RTECS: SM0894500
• European Hazard Symbols: Nature polluting (N)
• UN Number: UN3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: III
• Risk Statements: 50/53
• Safety Statements: 60-61
• TSCA Listed: false; 是
• GHS Pictograms: GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H400-H410; H410
• GHS Precautionary statements: P273-P391-P501A; P273-P501
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Pharmacology Properties

• Gene Information: human ... ALOX12(239), ALOX15(246)

Product Information

• Purity: ≥90% (HPLC); 95+%; 97%
• Grade: technical
• Linear Formula: (CH3)2C[C6H2(Br)2OH]2

DETAILS

MP Biomedicals - 05212318

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 330396

Packaging
100 g in poly bottle