2-bromo-5-(2-methyloctan-2-yl)phenol

• ChemBase ID: 162858
• Molecular Formular: C15H23BrO
• Molecular Mass: 299.24652
• Monoisotopic Mass: 298.09322736
• SMILES: c1(ccc(cc1O)C(CCCCCC)(C)C)Br
• Canonical SMILES: CCCCCCC(c1ccc(c(c1)O)Br)(C)C
• InChI: InChI=1S/C15H23BrO/c1-4-5-6-7-10-15(2,3)12-8-9-13(16)14(17)11-12/h8-9,11,17H,4-7,10H2,1-3H3
• InChIKey: HUDFTWYCPXXWIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-5-(2-methyloctan-2-yl)phenol
• IUPAC Traditional name: 2-bromo-5-(2-methyloctan-2-yl)phenol
• Synonyms: 2-Bromo-5-(1,1-dimethylheptyl)phenol

Database IDs

• CAS Number: 70120-14-8
• PubChem SID: 162256993
• PubChem CID: 12788187

CALCULATED PROPERTIES

• Acid pKa: 8.202342
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 6.205477
• LogD (pH = 7.4): 6.143212
• Log P: 6.2063327
• Molar Refractivity: 77.3326 cm^3
• Polarizability: 30.114119 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Light Yellow Oil

DETAILS

Toronto Research Chemicals - B684135

Intermediate in the synthesis of a cannabinoid receptor ligand.