1-bromo-4-(prop-2-en-1-yl)benzene

• ChemBase ID: 73751
• Molecular Formular: C9H9Br
• Molecular Mass: 197.07176
• Monoisotopic Mass: 195.98876229
• SMILES: Brc1ccc(cc1)CC=C
• Canonical SMILES: C=CCc1ccc(cc1)Br
• InChI: InChI=1S/C9H9Br/c1-2-3-8-4-6-9(10)7-5-8/h2,4-7H,1,3H2
• InChIKey: LIGHOIDTGDLAKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01319542
• PubChem SID: 162038670
• PubChem CID: 137529

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.8405693
• LogD (pH = 7.4): 3.8405693
• Log P: 3.8405693
• Molar Refractivity: 47.9681 cm^3
• Polarizability: 18.301054 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Light Sensitive