2-(2,6-dibromo-4-{2-[3,5-dibromo-4-(2-hydroxyethoxy)phenyl]propan-2-yl}phenoxy)ethan-1-ol

• ChemBase ID: 147418
• Molecular Formular: C19H20Br4O4
• Molecular Mass: 631.9757
• Monoisotopic Mass: 627.80950712
• SMILES: CC(C)(c1cc(c(c(c1)Br)OCCO)Br)c1cc(c(c(c1)Br)OCCO)Br
• Canonical SMILES: OCCOc1c(Br)cc(cc1Br)C(c1cc(Br)c(c(c1)Br)OCCO)(C)C
• InChI: InChI=1S/C19H20Br4O4/c1-19(2,11-7-13(20)17(14(21)8-11)26-5-3-24)12-9-15(22)18(16(23)10-12)27-6-4-25/h7-10,24-25H,3-6H2,1-2H3
• InChIKey: RVHUMFJSCJBNGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,6-dibromo-4-{2-[3,5-dibromo-4-(2-hydroxyethoxy)phenyl]propan-2-yl}phenoxy)ethan-1-ol
• IUPAC Traditional name: 2-(2,6-dibromo-4-{2-[3,5-dibromo-4-(2-hydroxyethoxy)phenyl]propan-2-yl}phenoxy)ethanol
• Synonyms: 4,4′-Isopropylidenebis[2-(2,6-dibromophenoxy)ethanol]; 4,4'-异亚丙基双[2-(2,6-二溴苯氧基)乙醇]

Database IDs

• CAS Number: 4162-45-2
• EC Number: 224-005-4
• MDL Number: MFCD00059603
• PubChem SID: 162241606; 24851653
• PubChem CID: 20113

CALCULATED PROPERTIES

• Acid pKa: 14.800992
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 6.03157
• LogD (pH = 7.4): 6.03157
• Log P: 6.03157
• Molar Refractivity: 131.3155 cm^3
• Polarizability: 47.116566 Å^3
• Polar Surface Area: 58.92 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 107 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Linear Formula: (CH3)2C[C6H2(Br)2OCH2CH2OH]2

DETAILS

Sigma Aldrich - 194433

Packaging
100 g in glass bottle