1,3-dibromo-5-{2-[3,5-dibromo-4-(prop-2-en-1-yloxy)phenyl]propan-2-yl}-2-(prop-2-en-1-yloxy)benzene

• ChemBase ID: 138801
• Molecular Formular: C21H20Br4O2
• Molecular Mass: 623.9983
• Monoisotopic Mass: 619.81967788
• SMILES: CC(C)(c1cc(c(c(c1)Br)OCC=C)Br)c1cc(c(c(c1)Br)OCC=C)Br
• Canonical SMILES: C=CCOc1c(Br)cc(cc1Br)C(c1cc(Br)c(c(c1)Br)OCC=C)(C)C
• InChI: InChI=1S/C21H20Br4O2/c1-5-7-26-19-15(22)9-13(10-16(19)23)21(3,4)14-11-17(24)20(18(25)12-14)27-8-6-2/h5-6,9-12H,1-2,7-8H2,3-4H3
• InChIKey: PWXTUWQHMIFLKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dibromo-5-{2-[3,5-dibromo-4-(prop-2-en-1-yloxy)phenyl]propan-2-yl}-2-(prop-2-en-1-yloxy)benzene
• IUPAC Traditional name: 1,3-dibromo-5-{2-[3,5-dibromo-4-(prop-2-en-1-yloxy)phenyl]propan-2-yl}-2-(prop-2-en-1-yloxy)benzene
• Synonyms: 2,2′,6,6′-Tetrabromobisphenol A diallyl ether; 2,2′,6,6′-四溴双酚 A 二烯丙基醚

Database IDs

• CAS Number: 25327-89-3
• EC Number: 246-850-8
• MDL Number: MFCD00086863
• PubChem SID: 162233052; 24865735
• PubChem CID: 61972

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 8.874273
• LogD (pH = 7.4): 8.874273
• Log P: 8.874273
• Molar Refractivity: 137.0563 cm^3
• Polarizability: 48.738 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 118-120 °C(lit.)

Safety Information

• German water hazard class: 2
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 99%
• Linear Formula: (CH3)2C[C6H2(Br)2OCH2CH=CH2]2