1-bromo-4-(but-3-en-1-yl)benzene

• ChemBase ID: 73752
• Molecular Formular: C10H11Br
• Molecular Mass: 211.09834
• Monoisotopic Mass: 210.00441235
• SMILES: Brc1ccc(cc1)CCC=C
• Canonical SMILES: C=CCCc1ccc(cc1)Br
• InChI: InChI=1S/C10H11Br/c1-2-3-4-9-5-7-10(11)8-6-9/h2,5-8H,1,3-4H2
• InChIKey: QDNBBDYPPSSRTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01319543
• PubChem SID: 162038671
• PubChem CID: 10608545

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.2851377
• LogD (pH = 7.4): 4.2851377
• Log P: 4.2851377
• Molar Refractivity: 52.5691 cm^3
• Polarizability: 20.05866 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Light Sensitive