1-bromo-4-(2-methylprop-2-en-1-yl)benzene

• ChemBase ID: 73759
• Molecular Formular: C10H11Br
• Molecular Mass: 211.09834
• Monoisotopic Mass: 210.00441235
• SMILES: Brc1ccc(cc1)CC(=C)C
• Canonical SMILES: CC(=C)Cc1ccc(cc1)Br
• InChI: InChI=1S/C10H11Br/c1-8(2)7-9-3-5-10(11)6-4-9/h3-6H,1,7H2,2H3
• InChIKey: CBRHBWNMEJRMAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-4-(2-methylprop-2-en-1-yl)benzene
• IUPAC Traditional name: 1-bromo-4-(2-methylprop-2-en-1-yl)benzene
• Synonyms: 4-(2-Methylprop-2-en-1-yl)bromobenzene; 3-(4-Bromophenyl)-2-methylprop-1-ene

Database IDs

• MDL Number: MFCD00671879
• PubChem SID: 162038678
• PubChem CID: 21186323

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.0839305
• LogD (pH = 7.4): 4.0839305
• Log P: 4.0839305
• Molar Refractivity: 52.2501 cm^3
• Polarizability: 20.130762 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2

PROPERTIES

Safety Information

• Storage Warning: Irritant/Light Sensitive