1-bromo-2-(2-methylprop-2-en-1-yl)benzene

• ChemBase ID: 73739
• Molecular Formular: C10H11Br
• Molecular Mass: 211.09834
• Monoisotopic Mass: 210.00441235
• SMILES: Brc1c(cccc1)CC(=C)C
• Canonical SMILES: CC(=C)Cc1ccccc1Br
• InChI: InChI=1S/C10H11Br/c1-8(2)7-9-5-3-4-6-10(9)11/h3-6H,1,7H2,2H3
• InChIKey: GDDZJVPXQFSMSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-2-(2-methylprop-2-en-1-yl)benzene
• IUPAC Traditional name: 1-bromo-2-(2-methylprop-2-en-1-yl)benzene
• Synonyms: 3-(2-Bromophenyl)-2-methylprop-1-ene; 2-(2-Methylprop-2-en-1-yl)bromobenzene

Database IDs

• MDL Number: MFCD00671877
• PubChem SID: 162038658
• PubChem CID: 11031118

CALCULATED PROPERTIES

• LogD (pH = 7.4): 4.0839305
• Log P: 4.0839305
• Molar Refractivity: 52.2501 cm^3
• Polarizability: 20.131527 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.0839305