1-(2-bromoprop-2-en-1-yl)-3-methylbenzene

• ChemBase ID: 73812
• Molecular Formular: C10H11Br
• Molecular Mass: 211.09834
• Monoisotopic Mass: 210.00441235
• SMILES: BrC(=C)Cc1cc(ccc1)C
• Canonical SMILES: BrC(=C)Cc1cccc(c1)C
• InChI: InChI=1S/C10H11Br/c1-8-4-3-5-10(6-8)7-9(2)11/h3-6H,2,7H2,1H3
• InChIKey: MXCFJFSCNHKZJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-bromoprop-2-en-1-yl)-3-methylbenzene
• IUPAC Traditional name: 1-(2-bromoprop-2-en-1-yl)-3-methylbenzene
• Synonyms: 2-Bromo-3-(3-methylphenyl)prop-1-ene; 3-(2-Bromoprop-2-en-1-yl)toluene

Database IDs

• MDL Number: MFCD00671931
• PubChem SID: 162038731
• PubChem CID: 2757068

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.8308015
• LogD (pH = 7.4): 3.8308015
• Log P: 3.8308015
• Molar Refractivity: 53.0747 cm^3
• Polarizability: 19.97932 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true