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

• ChemBase ID: 73760
• Molecular Formular: C11H13Br
• Molecular Mass: 225.12492
• Monoisotopic Mass: 224.02006242
• SMILES: Brc1ccc(cc1)CCC(=C)C
• Canonical SMILES: CC(=C)CCc1ccc(cc1)Br
• InChI: InChI=1S/C11H13Br/c1-9(2)3-4-10-5-7-11(12)8-6-10/h5-8H,1,3-4H2,2H3
• InChIKey: RUXBHBGVJQTCSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00671888
• PubChem SID: 162038679
• PubChem CID: 15013151

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.528499
• LogD (pH = 7.4): 4.528499
• Log P: 4.528499
• Molar Refractivity: 56.8511 cm^3
• Polarizability: 21.890295 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