2-(benzyloxy)-1-bromo-4-(2-methyloctan-2-yl)benzene

• ChemBase ID: 162859
• Molecular Formular: C22H29BrO
• Molecular Mass: 389.36906
• Monoisotopic Mass: 388.14017755
• SMILES: c1(ccc(cc1OCc1ccccc1)C(CCCCCC)(C)C)Br
• Canonical SMILES: CCCCCCC(c1ccc(c(c1)OCc1ccccc1)Br)(C)C
• InChI: InChI=1S/C22H29BrO/c1-4-5-6-10-15-22(2,3)19-13-14-20(23)21(16-19)24-17-18-11-8-7-9-12-18/h7-9,11-14,16H,4-6,10,15,17H2,1-3H3
• InChIKey: GVFZTTDMOBMNCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(benzyloxy)-1-bromo-4-(2-methyloctan-2-yl)benzene
• IUPAC Traditional name: 2-(benzyloxy)-1-bromo-4-(2-methyloctan-2-yl)benzene
• Synonyms: 1-Bromo-4-(1,1-dimethylheptyl)-2-(phenylmethoxy)-benzene

Database IDs

• CAS Number: 70120-16-0
• PubChem SID: 162256994
• PubChem CID: 12882164

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 8.0767
• LogD (pH = 7.4): 8.0767
• Log P: 8.0767
• Molar Refractivity: 106.4275 cm^3
• Polarizability: 41.583767 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Colorless Oil

DETAILS

Toronto Research Chemicals - B684140

Intermediate in the synthesis of a cannabinoid receptor ligand.