2-bromo-4-methyl-1-[(2-methylprop-2-en-1-yl)oxy]benzene

• ChemBase ID: 243625
• Molecular Formular: C11H13BrO
• Molecular Mass: 241.12432
• Monoisotopic Mass: 240.01497704
• SMILES: c1(c(OCC(=C)C)ccc(c1)C)Br
• Canonical SMILES: CC(=C)COc1ccc(cc1Br)C
• InChI: InChI=1S/C11H13BrO/c1-8(2)7-13-11-5-4-9(3)6-10(11)12/h4-6H,1,7H2,2-3H3
• InChIKey: AOZJFZHICRGAOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4-methyl-1-[(2-methylprop-2-en-1-yl)oxy]benzene
• IUPAC Traditional name: 2-bromo-4-methyl-1-[(2-methylprop-2-en-1-yl)oxy]benzene
• Synonyms: 2-bromo-4-methyl-1-[(2-methylprop-2-en-1-yl)oxy]benzene

Database IDs

• MDL Number: MFCD11156059
• PubChem SID: 164299535
• PubChem CID: 334095

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.0723596
• LogD (pH = 7.4): 4.0723596
• Log P: 4.0723596
• Molar Refractivity: 58.6299 cm^3
• Polarizability: 22.614168 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.506

Product Information

• Purity: 95%