2-bromo-4-(3-bromo-5-tert-butyl-4-hydroxyphenyl)-6-tert-butylphenol

• ChemBase ID: 251190
• Molecular Formular: C20H24Br2O2
• Molecular Mass: 456.21136
• Monoisotopic Mass: 454.01430401
• SMILES: c1(c(c(cc(c2cc(c(c(c2)Br)O)C(C)(C)C)c1)Br)O)C(C)(C)C
• Canonical SMILES: Brc1cc(cc(c1O)C(C)(C)C)c1cc(Br)c(c(c1)C(C)(C)C)O
• InChI: InChI=1S/C20H24Br2O2/c1-19(2,3)13-7-11(9-15(21)17(13)23)12-8-14(20(4,5)6)18(24)16(22)10-12/h7-10,23-24H,1-6H3
• InChIKey: VDYANGBPOVDLEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4-(3-bromo-5-tert-butyl-4-hydroxyphenyl)-6-tert-butylphenol
• IUPAC Traditional name: 2-bromo-4-(3-bromo-5-tert-butyl-4-hydroxyphenyl)-6-tert-butylphenol
• Synonyms: 3,3'-dibromo-5,5'-di-tert-butyl-1,1'-biphenyl-4,4'-diol

Database IDs

• MDL Number: MFCD00546819
• PubChem SID: 164307100
• PubChem CID: 2129750

CALCULATED PROPERTIES

• Acid pKa: 8.417201
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 7.6404366
• LogD (pH = 7.4): 7.6006126
• Log P: 7.6409583
• Molar Refractivity: 107.7334 cm^3
• Polarizability: 42.495296 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 116 - 119°C
• Hydrophobicity(logP): 7.92

Product Information

• Purity: 95%