1-(4-bromobut-1-en-1-yl)-3-methoxybenzene

• ChemBase ID: 234928
• Molecular Formular: C11H13BrO
• Molecular Mass: 241.12432
• Monoisotopic Mass: 240.01497704
• SMILES: C(=C\CCBr)/c1cc(OC)ccc1
• Canonical SMILES: BrCC/C=C/c1cccc(c1)OC
• InChI: InChI=1S/C11H13BrO/c1-13-11-7-4-6-10(9-11)5-2-3-8-12/h2,4-7,9H,3,8H2,1H3
• InChIKey: FUIJQIGKZCIKMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-bromobut-1-en-1-yl)-3-methoxybenzene
• IUPAC Traditional name: 1-(4-bromobut-1-en-1-yl)-3-methoxybenzene
• Synonyms: 1-(4-bromobut-1-en-1-yl)-3-methoxybenzene

Database IDs

• MDL Number: MFCD16321413
• PubChem SID: 164290838
• PubChem CID: 71755395

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.486889
• LogD (pH = 7.4): 3.486889
• Log P: 3.486889
• Molar Refractivity: 60.4452 cm^3
• Polarizability: 22.654396 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.696

Product Information

• Purity: 95%