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

• ChemBase ID: 73750
• Molecular Formular: C11H13Br
• Molecular Mass: 225.12492
• Monoisotopic Mass: 224.02006242
• SMILES: Brc1cc(ccc1)CCC(=C)C
• Canonical SMILES: CC(=C)CCc1cccc(c1)Br
• InChI: InChI=1S/C11H13Br/c1-9(2)6-7-10-4-3-5-11(12)8-10/h3-5,8H,1,6-7H2,2H3
• InChIKey: KKZOXVPREXACCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00671887
• PubChem SID: 162038669
• PubChem CID: 13297006

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: 21.890429 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant