1-(4-bromo-2-methylpentan-2-yl)-4-methoxybenzene

• ChemBase ID: 247095
• Molecular Formular: C13H19BrO
• Molecular Mass: 271.19336
• Monoisotopic Mass: 270.06192723
• SMILES: C(c1ccc(cc1)OC)(CC(Br)C)(C)C
• Canonical SMILES: COc1ccc(cc1)C(CC(Br)C)(C)C
• InChI: InChI=1S/C13H19BrO/c1-10(14)9-13(2,3)11-5-7-12(15-4)8-6-11/h5-8,10H,9H2,1-4H3
• InChIKey: ALNYFKGLSQUWJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-bromo-2-methylpentan-2-yl)-4-methoxybenzene
• IUPAC Traditional name: 1-(4-bromo-2-methylpentan-2-yl)-4-methoxybenzene
• Synonyms: 1-(4-bromo-2-methylpentan-2-yl)-4-methoxybenzene

Database IDs

• MDL Number: MFCD20402002
• PubChem SID: 164303005
• PubChem CID: 64716006

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.325183
• LogD (pH = 7.4): 4.325183
• Log P: 4.325183
• Molar Refractivity: 68.1701 cm^3
• Polarizability: 26.417295 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.798

Product Information

• Purity: 95%